N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

C36H54N6O — CID 163839893

IUPACN,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(N4CCCCC4)cc3)n(CCCN3CCCC3)c2c1
InChIInChI=1S/C36H54N6O/c1-28(2)17-25-41(26-18-29(3)4)35(43)30-11-16-33-34(27-30)42(24-10-21-39-19-8-9-20-39)36(38-33)37-31-12-14-32(15-13-31)40-22-6-5-7-23-40/h11-16,27-29H,5-10,17-26H2,1-4H3,(H,37,38)
InChIKeyOLAVRTRHQVTILM-UHFFFAOYSA-N
MW586.87 g/mol
LogP7.79
Rot. Bonds14

About N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 163839893) has the molecular formula C36H54N6O and a molecular weight of 586.87 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID163839893
Molecular FormulaC36H54N6O
Molecular Weight586.87 g/mol
Exact Mass586.44
IUPAC NameN,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(N4CCCCC4)cc3)n(CCCN3CCCC3)c2c1
InChIInChI=1S/C36H54N6O/c1-28(2)17-25-41(26-18-29(3)4)35(43)30-11-16-33-34(27-30)42(24-10-21-39-19-8-9-20-39)36(38-33)37-31-12-14-32(15-13-31)40-22-6-5-7-23-40/h11-16,27-29H,5-10,17-26H2,1-4H3,(H,37,38)
InChIKeyOLAVRTRHQVTILM-UHFFFAOYSA-N
XLogP7.79
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695186
4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
CID 142936800
4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
CID 59695483
2-N-(4-methoxyphenyl)-5-N,5-N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-2,5-dicarboxamide
CID 58771117

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 163839893) is N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(N4CCCCC4)cc3)n(CCCN3CCCC3)c2c1.
What is the InChIKey of N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is OLAVRTRHQVTILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O/c1-28(2)17-25-41(26-18-29(3)4)35(43)30-11-16-33-34(27-30)42(24-10-21-39-19-8-9-20-39)36(38-33)37-31-12-14-32(15-13-31)40-22-6-5-7-23-40/h11-16,27-29H,5-10,17-26H2,1-4H3,(H,37,38).
What are the key properties of N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 586.87 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 163839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).