N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide

C31H51N5O — CID 56952651

IUPACN,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(C3CCNCC3)n(CCCN3CCCC3C)c2c1
InChIInChI=1S/C31H51N5O/c1-23(2)13-20-35(21-14-24(3)4)31(37)27-9-10-28-29(22-27)36(19-7-18-34-17-6-8-25(34)5)30(33-28)26-11-15-32-16-12-26/h9-10,22-26,32H,6-8,11-21H2,1-5H3
InChIKeyNCZZKVHDEWUNDV-UHFFFAOYSA-N
MW509.78 g/mol
LogP5.91
Rot. Bonds12

About N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide (PubChem CID 56952651) has the molecular formula C31H51N5O and a molecular weight of 509.78 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide
PubChem CID56952651
Molecular FormulaC31H51N5O
Molecular Weight509.78 g/mol
Exact Mass509.41
IUPAC NameN,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(C3CCNCC3)n(CCCN3CCCC3C)c2c1
InChIInChI=1S/C31H51N5O/c1-23(2)13-20-35(21-14-24(3)4)31(37)27-9-10-28-29(22-27)36(19-7-18-34-17-6-8-25(34)5)30(33-28)26-11-15-32-16-12-26/h9-10,22-26,32H,6-8,11-21H2,1-5H3
InChIKeyNCZZKVHDEWUNDV-UHFFFAOYSA-N
XLogP5.91
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide (CID 56952651) is N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(C3CCNCC3)n(CCCN3CCCC3C)c2c1.
What is the InChIKey of N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide?
The InChIKey is NCZZKVHDEWUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O/c1-23(2)13-20-35(21-14-24(3)4)31(37)27-9-10-28-29(22-27)36(19-7-18-34-17-6-8-25(34)5)30(33-28)26-11-15-32-16-12-26/h9-10,22-26,32H,6-8,11-21H2,1-5H3.
What are the key properties of N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide?
N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide has a molecular weight of 509.78 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-3-[3-(2-methylpyrrolidin-1-yl)propyl]-2-piperidin-4-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56952651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).