4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide

C34H52N6O — CID 59695483

IUPAC4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H52N6O/c1-26(2)16-22-39(23-17-27(3)4)25-28-10-15-31-32(24-28)40(21-9-20-38-18-7-6-8-19-38)34(37-31)36-30-13-11-29(12-14-30)33(41)35-5/h10-15,24,26-27H,6-9,16-23,25H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyBZNOZLLRUGEKHC-UHFFFAOYSA-N
MW560.83 g/mol
LogP6.91
Rot. Bonds15

About 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide

4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide (PubChem CID 59695483) has the molecular formula C34H52N6O and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
PubChem CID59695483
Molecular FormulaC34H52N6O
Molecular Weight560.83 g/mol
Exact Mass560.42
IUPAC Name4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H52N6O/c1-26(2)16-22-39(23-17-27(3)4)25-28-10-15-31-32(24-28)40(21-9-20-38-18-7-6-8-19-38)34(37-31)36-30-13-11-29(12-14-30)33(41)35-5/h10-15,24,26-27H,6-9,16-23,25H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyBZNOZLLRUGEKHC-UHFFFAOYSA-N
XLogP6.91
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
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
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
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
N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 58771021
N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
CID 142936803
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
CID 59695427
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695186

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide (CID 59695483) is 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide?
The InChIKey is BZNOZLLRUGEKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O/c1-26(2)16-22-39(23-17-27(3)4)25-28-10-15-31-32(24-28)40(21-9-20-38-18-7-6-8-19-38)34(37-31)36-30-13-11-29(12-14-30)33(41)35-5/h10-15,24,26-27H,6-9,16-23,25H2,1-5H3,(H,35,41)(H,36,37).
What are the key properties of 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide?
4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide has a molecular weight of 560.83 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 59695483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).