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

C22H21ClN4O — CID 100788301

IUPAC2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21ClN4O/c1-14-11-17(15(2)27(14)18-7-5-4-6-8-18)13-26(3)21(28)16-9-10-19-20(12-16)25-22(23)24-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyFFPPERDJXVCZMC-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.90
Rot. Bonds4

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

2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 100788301) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide
PubChem CID100788301
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21ClN4O/c1-14-11-17(15(2)27(14)18-7-5-4-6-8-18)13-26(3)21(28)16-9-10-19-20(12-16)25-22(23)24-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyFFPPERDJXVCZMC-UHFFFAOYSA-N
XLogP4.90
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.90
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-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 100787847
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 100788331
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
N,2-dimethyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 96575921
N-benzyl-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 30281388
N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 56884558
N-benzyl-N-methyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100579292
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953
N-[(2-methoxyphenyl)methyl]-N-methyl-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 24546655
2-chloro-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 100787163
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
CID 72922696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide (CID 100788301) is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide is Cc1cc(CN(C)C(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is FFPPERDJXVCZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-14-11-17(15(2)27(14)18-7-5-4-6-8-18)13-26(3)21(28)16-9-10-19-20(12-16)25-22(23)24-19/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide?
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 4.90, 4 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-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100788301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).