4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

C118H129F21N20O25 — CID 162174532

IUPAC4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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)C2CCN(Cc3ccccc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C23H21N3O3.C22H28N4O2.C21H26N4O2.C20H25N5O2.C18H18N4O2.5C2HF3O2.2CHF3.2CH2O2/c24-22(25)19-7-4-8-20(15-19)29-14-13-26-23(28)18-11-9-17(10-12-18)21(27)16-5-2-1-3-6-16;23-21(24)19-7-4-8-20(15-19)28-14-11-25-22(27)18-9-12-26(13-10-18)16-17-5-2-1-3-6-17;22-20(23)17-5-4-6-19(15-17)27-14-11-24-21(26)16-7-9-18(10-8-16)25-12-2-1-3-13-25;21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;19-17(20)13-2-1-3-15(11-13)24-9-8-22-18(23)14-4-5-16-12(10-14)6-7-21-16;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h1-12,15H,13-14H2,(H3,24,25)(H,26,28);1-8,15,18H,9-14,16H2,(H3,23,24)(H,25,27);4-10,15H,1-3,11-14H2,(H3,22,23)(H,24,26);1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);1-7,10-11,21H,8-9H2,(H3,19,20)(H,22,23);5*(H,6,7);2*1H;2*1H,(H,2,3)
InChIKeyDNLPIOQEJXQRPE-UHFFFAOYSA-N
MW2626.40 g/mol
LogP17.12
Rot. Bonds36

About 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)

4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 162174532) has the molecular formula C118H129F21N20O25 and a molecular weight of 2626.40 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID162174532
Molecular FormulaC118H129F21N20O25
Molecular Weight2626.40 g/mol
Exact Mass2624.91
IUPAC Name4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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)C2CCN(Cc3ccccc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C23H21N3O3.C22H28N4O2.C21H26N4O2.C20H25N5O2.C18H18N4O2.5C2HF3O2.2CHF3.2CH2O2/c24-22(25)19-7-4-8-20(15-19)29-14-13-26-23(28)18-11-9-17(10-12-18)21(27)16-5-2-1-3-6-16;23-21(24)19-7-4-8-20(15-19)28-14-11-25-22(27)18-9-12-26(13-10-18)16-17-5-2-1-3-6-17;22-20(23)17-5-4-6-19(15-17)27-14-11-24-21(26)16-7-9-18(10-8-16)25-12-2-1-3-13-25;21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;19-17(20)13-2-1-3-15(11-13)24-9-8-22-18(23)14-4-5-16-12(10-14)6-7-21-16;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h1-12,15H,13-14H2,(H3,24,25)(H,26,28);1-8,15,18H,9-14,16H2,(H3,23,24)(H,25,27);4-10,15H,1-3,11-14H2,(H3,22,23)(H,24,26);1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);1-7,10-11,21H,8-9H2,(H3,19,20)(H,22,23);5*(H,6,7);2*1H;2*1H,(H,2,3)
InChIKeyDNLPIOQEJXQRPE-UHFFFAOYSA-N
XLogP17.12
TPSA757.57 Ų
H-Bond Donors23
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002626.40
LogP ≤ 517.12
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1027

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 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 162174532) is 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;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)C2CCN(Cc3ccccc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc(N3CCCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OCCNC(=O)c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is DNLPIOQEJXQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C22H28N4O2.C21H26N4O2.C20H25N5O2.C18H18N4O2.5C2HF3O2.2CHF3.2CH2O2/c24-22(25)19-7-4-8-20(15-19)29-14-13-26-23(28)18-11-9-17(10-12-18)21(27)16-5-2-1-3-6-16;23-21(24)19-7-4-8-20(15-19)28-14-11-25-22(27)18-9-12-26(13-10-18)16-17-5-2-1-3-6-17;22-20(23)17-5-4-6-19(15-17)27-14-11-24-21(26)16-7-9-18(10-8-16)25-12-2-1-3-13-25;21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17;19-17(20)13-2-1-3-15(11-13)24-9-8-22-18(23)14-4-5-16-12(10-14)6-7-21-16;5*3-2(4,5)1(6)7;2*2-1(3)4;2*2-1-3/h1-12,15H,13-14H2,(H3,24,25)(H,26,28);1-8,15,18H,9-14,16H2,(H3,23,24)(H,25,27);4-10,15H,1-3,11-14H2,(H3,22,23)(H,24,26);1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26);1-7,10-11,21H,8-9H2,(H3,19,20)(H,22,23);5*(H,6,7);2*1H;2*1H,(H,2,3).
What are the key properties of 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid)?
4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2626.40 g/mol, XLogP of 17.12, 36 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]benzamide;1-benzyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1H-indole-5-carboxamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-4-piperidin-1-ylbenzamide;N-[2-(3-carbamimidoylphenoxy)ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;fluoroform;formic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162174532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).