methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate

C33H48N4O3 — CID 19921106

IUPACmethyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCCCCCCCCCCCCCn1c(-c2ccc(CN)cc2)nc2cc(C(=O)NCCC(=O)OC)ccc21
InChIInChI=1S/C33H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-30-20-19-28(33(39)35-22-21-31(38)40-2)24-29(30)36-32(37)27-17-15-26(25-34)16-18-27/h15-20,24H,3-14,21-23,25,34H2,1-2H3,(H,35,39)
InChIKeyLJLZUSZYEIUXAF-UHFFFAOYSA-N
MW548.77 g/mol
LogP7.16
Rot. Bonds19

About methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921106) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921106
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC Namemethyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCCCCCCCCCCCCCn1c(-c2ccc(CN)cc2)nc2cc(C(=O)NCCC(=O)OC)ccc21
InChIInChI=1S/C33H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-30-20-19-28(33(39)35-22-21-31(38)40-2)24-29(30)36-32(37)27-17-15-26(25-34)16-18-27/h15-20,24H,3-14,21-23,25,34H2,1-2H3,(H,35,39)
InChIKeyLJLZUSZYEIUXAF-UHFFFAOYSA-N
XLogP7.16
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
Felcisetrag
CID 11961293
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Tanogitran
CID 9826322
Dabigatran Ethyl Ester
CID 446804
AG-14361
CID 9840076
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)amido]pyrrolidine-1-carboxylate
CID 10208262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate (CID 19921106) is methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate is CCCCCCCCCCCCCCn1c(-c2ccc(CN)cc2)nc2cc(C(=O)NCCC(=O)OC)ccc21.
What is the InChIKey of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is LJLZUSZYEIUXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-30-20-19-28(33(39)35-22-21-31(38)40-2)24-29(30)36-32(37)27-17-15-26(25-34)16-18-27/h15-20,24H,3-14,21-23,25,34H2,1-2H3,(H,35,39).
What are the key properties of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 548.77 g/mol, XLogP of 7.16, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).