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)

C117H125F21N20O27S — CID 158356980

IUPACN-[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)
SMILESFC(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.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)NC)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCNCC3)cc2)c1
InChIInChI=1S/C22H27N3O2.C22H21N3O2.C21H21N5O2.C20H25N5O4S.C18H20N4O3.5C2HF3O2.2CHF3.2CH2O2/c2*23-21(24)19-7-4-8-20(15-19)27-14-13-25-22(26)18-11-9-17(10-12-18)16-5-2-1-3-6-16;22-20(23)16-2-1-3-19(14-16)28-13-12-25-21(27)15-4-6-17(7-5-15)26-18-8-10-24-11-9-18;21-19(22)16-2-1-3-17(14-16)29-13-10-24-20(26)15-4-6-18(7-5-15)30(27,28)25-11-8-23-9-12-25;1-21-17(23)12-5-7-13(8-6-12)18(24)22-9-10-25-15-4-2-3-14(11-15)16(19)20;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h4,7-12,15-16H,1-3,5-6,13-14H2,(H3,23,24)(H,25,26);1-12,15H,13-14H2,(H3,23,24)(H,25,26);1-11,14H,12-13H2,(H3,22,23)(H,24,26)(H,25,27);1-7,14,23H,8-13H2,(H3,21,22)(H,24,26);2-8,11H,9-10H2,1H3,(H3,19,20)(H,21,23)(H,22,24);5*(H,6,7);2*1H;2*1H,(H,2,3)
InChIKeyZCRBBVRXQJSLIP-UHFFFAOYSA-N
MW2674.42 g/mol
LogP16.63
Rot. Bonds37

About 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)

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) (PubChem CID 158356980) has the molecular formula C117H125F21N20O27S and a molecular weight of 2674.42 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[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)
PubChem CID158356980
Molecular FormulaC117H125F21N20O27S
Molecular Weight2674.42 g/mol
Exact Mass2672.84
IUPAC NameN-[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)
SMILESFC(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.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)NC)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCNCC3)cc2)c1
InChIInChI=1S/C22H27N3O2.C22H21N3O2.C21H21N5O2.C20H25N5O4S.C18H20N4O3.5C2HF3O2.2CHF3.2CH2O2/c2*23-21(24)19-7-4-8-20(15-19)27-14-13-25-22(26)18-11-9-17(10-12-18)16-5-2-1-3-6-16;22-20(23)16-2-1-3-19(14-16)28-13-12-25-21(27)15-4-6-17(7-5-15)26-18-8-10-24-11-9-18;21-19(22)16-2-1-3-17(14-16)29-13-10-24-20(26)15-4-6-18(7-5-15)30(27,28)25-11-8-23-9-12-25;1-21-17(23)12-5-7-13(8-6-12)18(24)22-9-10-25-15-4-2-3-14(11-15)16(19)20;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h4,7-12,15-16H,1-3,5-6,13-14H2,(H3,23,24)(H,25,26);1-12,15H,13-14H2,(H3,23,24)(H,25,26);1-11,14H,12-13H2,(H3,22,23)(H,24,26)(H,25,27);1-7,14,23H,8-13H2,(H3,21,22)(H,24,26);2-8,11H,9-10H2,1H3,(H3,19,20)(H,21,23)(H,22,24);5*(H,6,7);2*1H;2*1H,(H,2,3)
InChIKeyZCRBBVRXQJSLIP-UHFFFAOYSA-N
XLogP16.63
TPSA805.53 Ų
H-Bond Donors25
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002674.42
LogP ≤ 516.63
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;1-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-propan-2-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-pyrrolidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-(trifluoromethyl)benzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 157172701
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
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 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is 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.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)NC)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(Nc3ccncc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCNCC3)cc2)c1.
What is the InChIKey of 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)?
The InChIKey is ZCRBBVRXQJSLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C22H21N3O2.C21H21N5O2.C20H25N5O4S.C18H20N4O3.5C2HF3O2.2CHF3.2CH2O2/c2*23-21(24)19-7-4-8-20(15-19)27-14-13-25-22(26)18-11-9-17(10-12-18)16-5-2-1-3-6-16;22-20(23)16-2-1-3-19(14-16)28-13-12-25-21(27)15-4-6-17(7-5-15)26-18-8-10-24-11-9-18;21-19(22)16-2-1-3-17(14-16)29-13-10-24-20(26)15-4-6-18(7-5-15)30(27,28)25-11-8-23-9-12-25;1-21-17(23)12-5-7-13(8-6-12)18(24)22-9-10-25-15-4-2-3-14(11-15)16(19)20;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h4,7-12,15-16H,1-3,5-6,13-14H2,(H3,23,24)(H,25,26);1-12,15H,13-14H2,(H3,23,24)(H,25,26);1-11,14H,12-13H2,(H3,22,23)(H,24,26)(H,25,27);1-7,14,23H,8-13H2,(H3,21,22)(H,24,26);2-8,11H,9-10H2,1H3,(H3,19,20)(H,21,23)(H,22,24);5*(H,6,7);2*1H;2*1H,(H,2,3).
What are the key properties of 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)?
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) has a molecular weight of 2674.42 g/mol, XLogP of 16.63, 37 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158356980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).