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

C33H46N6O — CID 59695496

IUPAC2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C#N)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C33H46N6O/c1-25(2)15-21-38(22-16-26(3)4)32(40)28-11-14-30-31(23-28)39(20-8-19-37-17-6-5-7-18-37)33(36-30)35-29-12-9-27(24-34)10-13-29/h9-14,23,25-26H,5-8,15-22H2,1-4H3,(H,35,36)
InChIKeyGXPFJERFVILISC-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.06
Rot. Bonds13

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

2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695496) has the molecular formula C33H46N6O and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID59695496
Molecular FormulaC33H46N6O
Molecular Weight542.77 g/mol
Exact Mass542.37
IUPAC Name2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C#N)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C33H46N6O/c1-25(2)15-21-38(22-16-26(3)4)32(40)28-11-14-30-31(23-28)39(20-8-19-37-17-6-5-7-18-37)33(36-30)35-29-12-9-27(24-34)10-13-29/h9-14,23,25-26H,5-8,15-22H2,1-4H3,(H,35,36)
InChIKeyGXPFJERFVILISC-UHFFFAOYSA-N
XLogP7.06
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
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
4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
CID 59695483
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695496) is 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C#N)cc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is GXPFJERFVILISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O/c1-25(2)15-21-38(22-16-26(3)4)32(40)28-11-14-30-31(23-28)39(20-8-19-37-17-6-5-7-18-37)33(36-30)35-29-12-9-27(24-34)10-13-29/h9-14,23,25-26H,5-8,15-22H2,1-4H3,(H,35,36).
What are the key properties of 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 542.77 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).