2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide

C41H43N5O — CID 15516416

IUPAC2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(CCc2ccc(CN)cc2)nc2cc(C(=O)N(CCC(c3ccccc3)c3ccccc3)Cc3ccc(CN)cc3)ccc21
InChIInChI=1S/C41H43N5O/c1-45-39-22-21-36(26-38(39)44-40(45)23-20-30-12-14-31(27-42)15-13-30)41(47)46(29-33-18-16-32(28-43)17-19-33)25-24-37(34-8-4-2-5-9-34)35-10-6-3-7-11-35/h2-19,21-22,26,37H,20,23-25,27-29,42-43H2,1H3
InChIKeyHTVIEIFATWADCM-UHFFFAOYSA-N
MW621.83 g/mol
LogP7.14
Rot. Bonds13

About 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide

2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 15516416) has the molecular formula C41H43N5O and a molecular weight of 621.83 g/mol. Its IUPAC name is 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID15516416
Molecular FormulaC41H43N5O
Molecular Weight621.83 g/mol
Exact Mass621.35
IUPAC Name2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(CCc2ccc(CN)cc2)nc2cc(C(=O)N(CCC(c3ccccc3)c3ccccc3)Cc3ccc(CN)cc3)ccc21
InChIInChI=1S/C41H43N5O/c1-45-39-22-21-36(26-38(39)44-40(45)23-20-30-12-14-31(27-42)15-13-30)41(47)46(29-33-18-16-32(28-43)17-19-33)25-24-37(34-8-4-2-5-9-34)35-10-6-3-7-11-35/h2-19,21-22,26,37H,20,23-25,27-29,42-43H2,1H3
InChIKeyHTVIEIFATWADCM-UHFFFAOYSA-N
XLogP7.14
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-1,2-dimethylbenzimidazole-5-carboxamide
CID 100776245
N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide
CID 18674400
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide
CID 90910329
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 70033500
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 173248718
N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 91301831
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
CID 18674231
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide (CID 15516416) is 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide is Cn1c(CCc2ccc(CN)cc2)nc2cc(C(=O)N(CCC(c3ccccc3)c3ccccc3)Cc3ccc(CN)cc3)ccc21.
What is the InChIKey of 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is HTVIEIFATWADCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O/c1-45-39-22-21-36(26-38(39)44-40(45)23-20-30-12-14-31(27-42)15-13-30)41(47)46(29-33-18-16-32(28-43)17-19-33)25-24-37(34-8-4-2-5-9-34)35-10-6-3-7-11-35/h2-19,21-22,26,37H,20,23-25,27-29,42-43H2,1H3.
What are the key properties of 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide?
2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 621.83 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(aminomethyl)phenyl]ethyl]-N-[[4-(aminomethyl)phenyl]methyl]-N-(3,3-diphenylpropyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 15516416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).