1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile

C14H13N5O — CID 103202567

IUPAC1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1C#N
InChIInChI=1S/C14H13N5O/c1-19-8-9(4-11(19)6-15)7-16-10-2-3-12-13(5-10)18-14(20)17-12/h2-5,8,16H,7H2,1H3,(H2,17,18,20)
InChIKeyDQQCIYMUSOUJQW-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.68
Rot. Bonds3

About 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 103202567) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID103202567
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1C#N
InChIInChI=1S/C14H13N5O/c1-19-8-9(4-11(19)6-15)7-16-10-2-3-12-13(5-10)18-14(20)17-12/h2-5,8,16H,7H2,1H3,(H2,17,18,20)
InChIKeyDQQCIYMUSOUJQW-UHFFFAOYSA-N
XLogP1.68
TPSA89.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
CID 103202774
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile (CID 103202567) is 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile is Cn1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is DQQCIYMUSOUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-19-8-9(4-11(19)6-15)7-16-10-2-3-12-13(5-10)18-14(20)17-12/h2-5,8,16H,7H2,1H3,(H2,17,18,20).
What are the key properties of 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103202567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).