2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C25H31ClN4O — CID 42810644

IUPAC2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2nc(Cc3cccc(Cl)c3)n(C(C)C(=O)NCCN3CCCC3)c2cc1C
InChIInChI=1S/C25H31ClN4O/c1-17-13-22-23(14-18(17)2)30(24(28-22)16-20-7-6-8-21(26)15-20)19(3)25(31)27-9-12-29-10-4-5-11-29/h6-8,13-15,19H,4-5,9-12,16H2,1-3H3,(H,27,31)
InChIKeyFPIRUMFIZMYYNQ-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.67
Rot. Bonds7

About 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 42810644) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID42810644
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2nc(Cc3cccc(Cl)c3)n(C(C)C(=O)NCCN3CCCC3)c2cc1C
InChIInChI=1S/C25H31ClN4O/c1-17-13-22-23(14-18(17)2)30(24(28-22)16-20-7-6-8-21(26)15-20)19(3)25(31)27-9-12-29-10-4-5-11-29/h6-8,13-15,19H,4-5,9-12,16H2,1-3H3,(H,27,31)
InChIKeyFPIRUMFIZMYYNQ-UHFFFAOYSA-N
XLogP4.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one
CID 42810646
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 42810643
(2S)-2-[5,6-dichloro-2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98229906
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 42810621
3-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 42810075
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butanamide
CID 93301671
1-[(3-chlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)indazole-6-carboxamide
CID 53012821
(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301110
N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284818
(2S)-N-[(2-chlorophenyl)methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865089
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
4-[[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]methyl]-N-propan-2-ylbenzamide
CID 83287710

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 42810644) is 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1cc2nc(Cc3cccc(Cl)c3)n(C(C)C(=O)NCCN3CCCC3)c2cc1C.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is FPIRUMFIZMYYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-17-13-22-23(14-18(17)2)30(24(28-22)16-20-7-6-8-21(26)15-20)19(3)25(31)27-9-12-29-10-4-5-11-29/h6-8,13-15,19H,4-5,9-12,16H2,1-3H3,(H,27,31).
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 439.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 42810644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).