methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate

C29H31N5O3 — CID 18412611

IUPACmethyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)OC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H31N5O3/c1-33-25-16-15-22(29(36)34(18-6-9-27(35)37-2)23-7-4-3-5-8-23)19-24(25)32-26(33)17-12-20-10-13-21(14-11-20)28(30)31/h3-5,7-8,10-11,13-16,19H,6,9,12,17-18H2,1-2H3,(H3,30,31)
InChIKeyCSESXPPXDOTWHJ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.24
Rot. Bonds10

About methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate

methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate (PubChem CID 18412611) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
PubChem CID18412611
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namemethyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)OC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H31N5O3/c1-33-25-16-15-22(29(36)34(18-6-9-27(35)37-2)23-7-4-3-5-8-23)19-24(25)32-26(33)17-12-20-10-13-21(14-11-20)28(30)31/h3-5,7-8,10-11,13-16,19H,6,9,12,17-18H2,1-2H3,(H3,30,31)
InChIKeyCSESXPPXDOTWHJ-UHFFFAOYSA-N
XLogP4.24
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.24
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'}

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Related Compounds

methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
CID 18412383
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate?
The IUPAC name of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate (CID 18412611) is methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate.
What is the SMILES notation for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate?
The canonical SMILES for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)OC)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate?
The InChIKey is CSESXPPXDOTWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-33-25-16-15-22(29(36)34(18-6-9-27(35)37-2)23-7-4-3-5-8-23)19-24(25)32-26(33)17-12-20-10-13-21(14-11-20)28(30)31/h3-5,7-8,10-11,13-16,19H,6,9,12,17-18H2,1-2H3,(H3,30,31).
What are the key properties of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate?
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate has a molecular weight of 497.60 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate is sourced from PubChem (CID 18412611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).