4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

C117H126F24N22O30S — CID 158735087

IUPAC4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
SMILESFC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)CN(C)c2ccncc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H28N6O3.C23H24N4O4S.C22H21N3O3.C17H21N5O2.C16H18N4O2.5C2HF3O2.3CHF3.3CH2O2/c1-16(24)28-10-12-29(13-11-28)23(31)18-7-5-17(6-8-18)22(30)27-9-14-32-20-4-2-3-19(15-20)21(25)26;24-22(25)19-7-4-8-21(15-19)31-14-13-26-23(28)18-9-11-20(12-10-18)27-32(29,30)16-17-5-2-1-3-6-17;23-21(24)17-5-4-8-20(15-17)27-14-13-25-22(26)16-9-11-19(12-10-16)28-18-6-2-1-3-7-18;1-22(14-5-7-20-8-6-14)12-16(23)21-9-10-24-15-4-2-3-13(11-15)17(18)19;17-13-6-4-11(5-7-13)16(21)20-8-9-22-14-3-1-2-12(10-14)15(18)19;5*3-2(4,5)1(6)7;3*2-1(3)4;3*2-1-3/h2-8,15,24H,9-14H2,1H3,(H3,25,26)(H,27,30);1-12,15,27H,13-14,16H2,(H3,24,25)(H,26,28);1-12,15H,13-14H2,(H3,23,24)(H,25,26);2-8,11H,9-10,12H2,1H3,(H3,18,19)(H,21,23);1-7,10H,8-9,17H2,(H3,18,19)(H,20,21);5*(H,6,7);3*1H;3*1H,(H,2,3)/b24-16+;;;;;;;;;;;;;;;
InChIKeyWPNGLGBDDSXNKD-SYYQDBIWSA-N
MW2808.44 g/mol
LogP15.99
Rot. Bonds39

About 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158735087) has the molecular formula C117H126F24N22O30S and a molecular weight of 2808.44 g/mol. Its IUPAC name is 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID158735087
Molecular FormulaC117H126F24N22O30S
Molecular Weight2808.44 g/mol
Exact Mass2806.83
IUPAC Name4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
SMILESFC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)CN(C)c2ccncc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H28N6O3.C23H24N4O4S.C22H21N3O3.C17H21N5O2.C16H18N4O2.5C2HF3O2.3CHF3.3CH2O2/c1-16(24)28-10-12-29(13-11-28)23(31)18-7-5-17(6-8-18)22(30)27-9-14-32-20-4-2-3-19(15-20)21(25)26;24-22(25)19-7-4-8-21(15-19)31-14-13-26-23(28)18-9-11-20(12-10-18)27-32(29,30)16-17-5-2-1-3-6-17;23-21(24)17-5-4-8-20(15-17)27-14-13-25-22(26)16-9-11-19(12-10-16)28-18-6-2-1-3-7-18;1-22(14-5-7-20-8-6-14)12-16(23)21-9-10-24-15-4-2-3-13(11-15)17(18)19;17-13-6-4-11(5-7-13)16(21)20-8-9-22-14-3-1-2-12(10-14)15(18)19;5*3-2(4,5)1(6)7;3*2-1(3)4;3*2-1-3/h2-8,15,24H,9-14H2,1H3,(H3,25,26)(H,27,30);1-12,15,27H,13-14,16H2,(H3,24,25)(H,26,28);1-12,15H,13-14H2,(H3,23,24)(H,25,26);2-8,11H,9-10,12H2,1H3,(H3,18,19)(H,21,23);1-7,10H,8-9,17H2,(H3,18,19)(H,20,21);5*(H,6,7);3*1H;3*1H,(H,2,3)/b24-16+;;;;;;;;;;;;;;;
InChIKeyWPNGLGBDDSXNKD-SYYQDBIWSA-N
XLogP15.99
TPSA884.35 Ų
H-Bond Donors26
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002808.44
LogP ≤ 515.99
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[2-(3-carbamimidoylphenoxy)ethyl]-4-cyclohexylbenzamide;4-N-[2-(3-carbamimidoylphenoxy)ethyl]-1-N-methylbenzene-1,4-dicarboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperazin-1-ylsulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylamino)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 158356980
N-[2-(3-carbamimidoylphenoxy)ethyl]-4-cyclohexyloxybenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(diethylamino)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-nitrobenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(2-pyridin-4-ylethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-pyrrol-1-ylbenzamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)
CID 158714694
N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazin-1-yl)sulfonylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(1-ethanimidoylpiperidin-4-ylidene)methyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylidenemethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidin-4-ylmethyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyridin-4-ylmethyl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 159574995
N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(N,N-dimethylcarbamimidoyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(piperidine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 161701418

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 158735087) is 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) is FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.[H]/N=C(\N)c1cccc(OCCNC(=O)CN(C)c2ccncc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)N3CCN(/C(C)=N/[H])CC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is WPNGLGBDDSXNKD-SYYQDBIWSA-N. The full InChI is InChI=1S/C23H28N6O3.C23H24N4O4S.C22H21N3O3.C17H21N5O2.C16H18N4O2.5C2HF3O2.3CHF3.3CH2O2/c1-16(24)28-10-12-29(13-11-28)23(31)18-7-5-17(6-8-18)22(30)27-9-14-32-20-4-2-3-19(15-20)21(25)26;24-22(25)19-7-4-8-21(15-19)31-14-13-26-23(28)18-9-11-20(12-10-18)27-32(29,30)16-17-5-2-1-3-6-17;23-21(24)17-5-4-8-20(15-17)27-14-13-25-22(26)16-9-11-19(12-10-16)28-18-6-2-1-3-7-18;1-22(14-5-7-20-8-6-14)12-16(23)21-9-10-24-15-4-2-3-13(11-15)17(18)19;17-13-6-4-11(5-7-13)16(21)20-8-9-22-14-3-1-2-12(10-14)15(18)19;5*3-2(4,5)1(6)7;3*2-1(3)4;3*2-1-3/h2-8,15,24H,9-14H2,1H3,(H3,25,26)(H,27,30);1-12,15,27H,13-14,16H2,(H3,24,25)(H,26,28);1-12,15H,13-14H2,(H3,23,24)(H,25,26);2-8,11H,9-10,12H2,1H3,(H3,18,19)(H,21,23);1-7,10H,8-9,17H2,(H3,18,19)(H,20,21);5*(H,6,7);3*1H;3*1H,(H,2,3)/b24-16+;;;;;;;;;;;;;;;.
What are the key properties of 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2808.44 g/mol, XLogP of 15.99, 39 rotatable bonds, 26 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;4-(benzylsulfonylamino)-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(4-ethanimidoylpiperazine-1-carbonyl)benzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-2-[methyl(pyridin-4-yl)amino]acetamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-phenoxybenzamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158735087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).