ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate

C29H37N5O3 — CID 23302416

IUPACethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCCC(=O)OCC)cc1
InChIInChI=1S/C29H37N5O3/c1-3-37-27(35)10-7-17-34-25-16-15-22(29(36)33(2)23-8-5-4-6-9-23)19-24(25)32-26(34)18-20-11-13-21(14-12-20)28(30)31/h11-16,19,23H,3-10,17-18H2,1-2H3,(H3,30,31)
InChIKeyROINRLBXNMLSFY-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.66
Rot. Bonds10

About ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate

ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate (PubChem CID 23302416) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
PubChem CID23302416
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nameethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCCC(=O)OCC)cc1
InChIInChI=1S/C29H37N5O3/c1-3-37-27(35)10-7-17-34-25-16-15-22(29(36)33(2)23-8-5-4-6-9-23)19-24(25)32-26(34)18-20-11-13-21(14-12-20)28(30)31/h11-16,19,23H,3-10,17-18H2,1-2H3,(H3,30,31)
InChIKeyROINRLBXNMLSFY-UHFFFAOYSA-N
XLogP4.66
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
CID 54198551
4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
CID 23302645
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
2-amino-1-butyl-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide
CID 59083098
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 18674347
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate (CID 23302416) is ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate is [H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate?
The InChIKey is ROINRLBXNMLSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-3-37-27(35)10-7-17-34-25-16-15-22(29(36)33(2)23-8-5-4-6-9-23)19-24(25)32-26(34)18-20-11-13-21(14-12-20)28(30)31/h11-16,19,23H,3-10,17-18H2,1-2H3,(H3,30,31).
What are the key properties of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate?
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate has a molecular weight of 503.65 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate is sourced from PubChem (CID 23302416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).