(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C21H16N4O2 — CID 22695945

IUPAC(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cccc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-8-3-4-9-19(18)25(20)21(26)17(13)12-23-14-6-5-7-15(10-14)27-2/h3-10,12,23H,1-2H3/b17-12+
InChIKeyWYQLXDKPUBFRCM-SFQUDFHCSA-N
MW356.39 g/mol
LogP2.61
Rot. Bonds3

About (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 22695945) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID22695945
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cccc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-8-3-4-9-19(18)25(20)21(26)17(13)12-23-14-6-5-7-15(10-14)27-2/h3-10,12,23H,1-2H3/b17-12+
InChIKeyWYQLXDKPUBFRCM-SFQUDFHCSA-N
XLogP2.61
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5457324
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443
1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 86598233

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 22695945) is (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cccc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c1.
What is the InChIKey of (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WYQLXDKPUBFRCM-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-13-16(11-22)20-24-18-8-3-4-9-19(18)25(20)21(26)17(13)12-23-14-6-5-7-15(10-14)27-2/h3-10,12,23H,1-2H3/b17-12+.
What are the key properties of (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 22695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).