methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate

C29H38N4O3 — CID 67845765

IUPACmethyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2CCCCc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-36-28(34)16-19-31-29(35)24-11-12-26-25(21-24)32-27(13-10-23-14-17-30-18-15-23)33(26)20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,30H,5-6,9-10,13-20H2,1H3,(H,31,35)
InChIKeyNBZGPHSYIBFFTJ-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.28
Rot. Bonds12

About methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 67845765) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
PubChem CID67845765
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Namemethyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2CCCCc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-36-28(34)16-19-31-29(35)24-11-12-26-25(21-24)32-27(13-10-23-14-17-30-18-15-23)33(26)20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,30H,5-6,9-10,13-20H2,1H3,(H,31,35)
InChIKeyNBZGPHSYIBFFTJ-UHFFFAOYSA-N
XLogP4.28
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.28
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

methyl 3-[[1-(3-morpholin-4-ylpropyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845751
4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
CID 139646973
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
CID 67845741
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845712
3,4-dimethoxy-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976863
methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate
CID 67845831
4-methoxy-N-[5-[1-(3-phenylpropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991259
1-(2-methoxyethyl)-2-(2-piperidin-4-ylethyl)benzimidazole
CID 62389696
N-hydroxy-1-(3-hydroxypropyl)-2-(2-phenylethyl)benzimidazole-5-carboxamide
CID 11382208
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845789
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
4-methyl-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate (CID 67845765) is methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2CCCCc1ccccc1.
What is the InChIKey of methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is NBZGPHSYIBFFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-36-28(34)16-19-31-29(35)24-11-12-26-25(21-24)32-27(13-10-23-14-17-30-18-15-23)33(26)20-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-12,21,23,30H,5-6,9-10,13-20H2,1H3,(H,31,35).
What are the key properties of methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 490.65 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 67845765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).