4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide

C21H27N5O3 — CID 45490504

IUPAC4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide
SMILESCNC(=O)c1cn(C)c(-c2nc3cc(NC(=O)CC(C)C)ccc3n2C)c1OC
InChIInChI=1S/C21H27N5O3/c1-12(2)9-17(27)23-13-7-8-16-15(10-13)24-20(26(16)5)18-19(29-6)14(11-25(18)4)21(28)22-3/h7-8,10-12H,9H2,1-6H3,(H,22,28)(H,23,27)
InChIKeyBYXBANGBUGBKGS-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.93
Rot. Bonds6

About 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide

4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide (PubChem CID 45490504) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide
PubChem CID45490504
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide
SMILESCNC(=O)c1cn(C)c(-c2nc3cc(NC(=O)CC(C)C)ccc3n2C)c1OC
InChIInChI=1S/C21H27N5O3/c1-12(2)9-17(27)23-13-7-8-16-15(10-13)24-20(26(16)5)18-19(29-6)14(11-25(18)4)21(28)22-3/h7-8,10-12H,9H2,1-6H3,(H,22,28)(H,23,27)
InChIKeyBYXBANGBUGBKGS-UHFFFAOYSA-N
XLogP2.93
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-acetamido-1-methylbenzimidazol-2-yl)-4-methoxy-N,1-dimethylpyrrole-3-carboxamide
CID 45490466
5-[5-[(4-chlorobenzoyl)amino]-1-methylbenzimidazol-2-yl]-4-methoxy-N,1-dimethylpyrrole-3-carboxamide
CID 45490682
5-[5-(cyclopentanecarbonylamino)-1-methylbenzimidazol-2-yl]-4-methoxy-1-methyl-N-propan-2-ylpyrrole-3-carboxamide
CID 45490733
5-(5-acetamido-1-methylbenzimidazol-2-yl)-4-methoxy-N,N,1-trimethylpyrrole-3-carboxamide
CID 45490630
4-methoxy-5-[5-[(4-methoxybenzoyl)amino]-1-methylbenzimidazol-2-yl]-N,N,1-trimethylpyrrole-3-carboxamide
CID 45490653
4-methoxy-5-[5-[(2-methoxybenzoyl)amino]-1-methylbenzimidazol-2-yl]-N,N,1-trimethylpyrrole-3-carboxamide
CID 45490510
5-(5-acetamido-1-methylbenzimidazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide
CID 45490474
N-[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
CID 23612883
5-[5-(cyclopropanecarbonylamino)-1-methylbenzimidazol-2-yl]-1-methyl-4-propoxypyrrole-3-carboxamide
CID 45490627
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
N-[2-[3-hydroxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methylbenzimidazol-5-yl]-2-methylpropanamide
CID 135638545
3-fluoro-N-[2-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]ethyl]benzamide
CID 46270387

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide (CID 45490504) is 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide is CNC(=O)c1cn(C)c(-c2nc3cc(NC(=O)CC(C)C)ccc3n2C)c1OC.
What is the InChIKey of 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide?
The InChIKey is BYXBANGBUGBKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-12(2)9-17(27)23-13-7-8-16-15(10-13)24-20(26(16)5)18-19(29-6)14(11-25(18)4)21(28)22-3/h7-8,10-12H,9H2,1-6H3,(H,22,28)(H,23,27).
What are the key properties of 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide?
4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,1-dimethyl-5-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 45490504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).