2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide

C34H49N5O3 — CID 58771117

IUPAC2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H49N5O3/c1-25(2)16-22-38(23-17-26(3)4)34(41)27-10-15-30-31(24-27)39(21-9-20-37-18-7-6-8-19-37)32(36-30)33(40)35-28-11-13-29(42-5)14-12-28/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,40)
InChIKeyHXHJZSAOQVKEKF-UHFFFAOYSA-N
MW575.80 g/mol
LogP6.71
Rot. Bonds14

About 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide

2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide (PubChem CID 58771117) has the molecular formula C34H49N5O3 and a molecular weight of 575.80 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
PubChem CID58771117
Molecular FormulaC34H49N5O3
Molecular Weight575.80 g/mol
Exact Mass575.38
IUPAC Name2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H49N5O3/c1-25(2)16-22-38(23-17-26(3)4)34(41)27-10-15-30-31(24-27)39(21-9-20-37-18-7-6-8-19-37)32(36-30)33(40)35-28-11-13-29(42-5)14-12-28/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,40)
InChIKeyHXHJZSAOQVKEKF-UHFFFAOYSA-N
XLogP6.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770930
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 143059904

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide (CID 58771117) is 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide is COc1ccc(NC(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide?
The InChIKey is HXHJZSAOQVKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O3/c1-25(2)16-22-38(23-17-26(3)4)34(41)27-10-15-30-31(24-27)39(21-9-20-37-18-7-6-8-19-37)32(36-30)33(40)35-28-11-13-29(42-5)14-12-28/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,40).
What are the key properties of 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide?
2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide has a molecular weight of 575.80 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide is sourced from PubChem (CID 58771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).