ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate

C31H27ClN4O2 — CID 4915548

IUPACethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/Cc3ccc(Cl)cc3)cc1)n2Cc1ccccc1
InChIInChI=1S/C31H27ClN4O2/c1-2-38-31(37)25-14-17-28-27(18-25)35-30(36(28)20-22-6-4-3-5-7-22)24-12-10-23(11-13-24)29(33)34-19-21-8-15-26(32)16-9-21/h3-18H,2,19-20H2,1H3,(H2,33,34)
InChIKeyUSOIRVDJNAUVSC-UHFFFAOYSA-N
MW523.04 g/mol
LogP6.49
Rot. Bonds8

About ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate (PubChem CID 4915548) has the molecular formula C31H27ClN4O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate
PubChem CID4915548
Molecular FormulaC31H27ClN4O2
Molecular Weight523.04 g/mol
Exact Mass522.18
IUPAC Nameethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/Cc3ccc(Cl)cc3)cc1)n2Cc1ccccc1
InChIInChI=1S/C31H27ClN4O2/c1-2-38-31(37)25-14-17-28-27(18-25)35-30(36(28)20-22-6-4-3-5-7-22)24-12-10-23(11-13-24)29(33)34-19-21-8-15-26(32)16-9-21/h3-18H,2,19-20H2,1H3,(H2,33,34)
InChIKeyUSOIRVDJNAUVSC-UHFFFAOYSA-N
XLogP6.49
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)benzoic Acid
CID 49837870
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3,5-Difluorobenzoic Acid
CID 49837871
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
Ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate;iodide
CID 2835800
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate (CID 4915548) is ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/Cc3ccc(Cl)cc3)cc1)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is USOIRVDJNAUVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O2/c1-2-38-31(37)25-14-17-28-27(18-25)35-30(36(28)20-22-6-4-3-5-7-22)24-12-10-23(11-13-24)29(33)34-19-21-8-15-26(32)16-9-21/h3-18H,2,19-20H2,1H3,(H2,33,34).
What are the key properties of ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 523.04 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 4915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).