2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide

C24H25ClN4O — CID 100787847

IUPAC2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CN(C(=O)c2ccc3nc(Cl)[nH]c3c2)C(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C24H25ClN4O/c1-15(2)28(23(30)18-10-11-21-22(13-18)27-24(25)26-21)14-19-12-16(3)29(17(19)4)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,26,27)
InChIKeyJKTUPBZYJAYJBI-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.67
Rot. Bonds5

About 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide

2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 100787847) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID100787847
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CN(C(=O)c2ccc3nc(Cl)[nH]c3c2)C(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C24H25ClN4O/c1-15(2)28(23(30)18-10-11-21-22(13-18)27-24(25)26-21)14-19-12-16(3)29(17(19)4)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,26,27)
InChIKeyJKTUPBZYJAYJBI-UHFFFAOYSA-N
XLogP5.67
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 100788301
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 100788331
2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 56753280
2-chloro-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 100787163
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 100787639
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953
N-benzyl-2,5-dimethyl-N-propan-2-yl-1-pyridin-3-ylpyrrole-3-carboxamide
CID 60550798
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2483829
N-(2-chloro-3H-benzimidazol-5-yl)benzamide
CID 84581019
N-(2-chloro-3H-benzimidazol-5-yl)-2-methylpropanamide
CID 84581968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide (CID 100787847) is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide is Cc1cc(CN(C(=O)c2ccc3nc(Cl)[nH]c3c2)C(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is JKTUPBZYJAYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-15(2)28(23(30)18-10-11-21-22(13-18)27-24(25)26-21)14-19-12-16(3)29(17(19)4)20-8-6-5-7-9-20/h5-13,15H,14H2,1-4H3,(H,26,27).
What are the key properties of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide?
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100787847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).