N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide

C40H54N4O2 — CID 143059904

IUPACN,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(OCc4ccccc4)cc3)n(CCCCN3CCCCC3)c2c1
InChIInChI=1S/C40H54N4O2/c1-31(2)21-27-43(28-22-32(3)4)40(45)35-17-20-37-38(29-35)44(26-12-11-25-42-23-9-6-10-24-42)39(41-37)34-15-18-36(19-16-34)46-30-33-13-7-5-8-14-33/h5,7-8,13-20,29,31-32H,6,9-12,21-28,30H2,1-4H3
InChIKeyFJGLSRLURRFYPH-UHFFFAOYSA-N
MW622.90 g/mol
LogP9.08
Rot. Bonds16

About N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide (PubChem CID 143059904) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
PubChem CID143059904
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC NameN,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(OCc4ccccc4)cc3)n(CCCCN3CCCCC3)c2c1
InChIInChI=1S/C40H54N4O2/c1-31(2)21-27-43(28-22-32(3)4)40(45)35-17-20-37-38(29-35)44(26-12-11-25-42-23-9-6-10-24-42)39(41-37)34-15-18-36(19-16-34)46-30-33-13-7-5-8-14-33/h5,7-8,13-20,29,31-32H,6,9-12,21-28,30H2,1-4H3
InChIKeyFJGLSRLURRFYPH-UHFFFAOYSA-N
XLogP9.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 147811307
2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
N,N-dibutyl-2-[4-(dimethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770907
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
N,N-dibutyl-2-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770998
2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
CID 58771117
2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124
N,N-dibutyl-2-[4-(diethylamino)phenyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770884
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide (CID 143059904) is N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(OCc4ccccc4)cc3)n(CCCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The InChIKey is FJGLSRLURRFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-31(2)21-27-43(28-22-32(3)4)40(45)35-17-20-37-38(29-35)44(26-12-11-25-42-23-9-6-10-24-42)39(41-37)34-15-18-36(19-16-34)46-30-33-13-7-5-8-14-33/h5,7-8,13-20,29,31-32H,6,9-12,21-28,30H2,1-4H3.
What are the key properties of N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide has a molecular weight of 622.90 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143059904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).