N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

C34H52N4O — CID 58771021

IUPACN-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCOc1ccc(Cc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H52N4O/c1-27(2)16-22-37(23-17-28(3)4)26-30-12-15-32-33(24-30)38(21-9-20-36-18-7-6-8-19-36)34(35-32)25-29-10-13-31(39-5)14-11-29/h10-15,24,27-28H,6-9,16-23,25-26H2,1-5H3
InChIKeyXYHSHFPGJHGCON-UHFFFAOYSA-N
MW532.82 g/mol
LogP7.41
Rot. Bonds15

About N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 58771021) has the molecular formula C34H52N4O and a molecular weight of 532.82 g/mol. Its IUPAC name is N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID58771021
Molecular FormulaC34H52N4O
Molecular Weight532.82 g/mol
Exact Mass532.41
IUPAC NameN-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCOc1ccc(Cc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H52N4O/c1-27(2)16-22-37(23-17-28(3)4)26-30-12-15-32-33(24-30)38(21-9-20-36-18-7-6-8-19-36)34(35-32)25-29-10-13-31(39-5)14-11-29/h10-15,24,27-28H,6-9,16-23,25-26H2,1-5H3
InChIKeyXYHSHFPGJHGCON-UHFFFAOYSA-N
XLogP7.41
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxyphenyl)methyl]-N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770930
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
methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
CID 59695427
N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 58770898
2-(2-cyclopentylethyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770919
methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate
CID 58770915
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 58771021) is N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is COc1ccc(Cc2nc3ccc(CN(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is XYHSHFPGJHGCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O/c1-27(2)16-22-37(23-17-28(3)4)26-30-12-15-32-33(24-30)38(21-9-20-36-18-7-6-8-19-36)34(35-32)25-29-10-13-31(39-5)14-11-29/h10-15,24,27-28H,6-9,16-23,25-26H2,1-5H3.
What are the key properties of N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 532.82 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methoxyphenyl)methyl]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 58771021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).