(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid

C22H16N4O2 — CID 6088996

IUPAC(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(Nc2cccc(/C=C/C(=O)O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H16N4O2/c1-14-11-20(24-16-6-4-5-15(12-16)9-10-21(27)28)26-19-8-3-2-7-18(19)25-22(26)17(14)13-23/h2-12,24H,1H3,(H,27,28)/b10-9+
InChIKeyQUNVQHLIAVDNIV-MDZDMXLPSA-N
MW368.40 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 6088996) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
PubChem CID6088996
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(Nc2cccc(/C=C/C(=O)O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H16N4O2/c1-14-11-20(24-16-6-4-5-15(12-16)9-10-21(27)28)26-19-8-3-2-7-18(19)25-22(26)17(14)13-23/h2-12,24H,1H3,(H,27,28)/b10-9+
InChIKeyQUNVQHLIAVDNIV-MDZDMXLPSA-N
XLogP4.51
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133272544
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23941057
4-[(4-cyano-3-propan-2-ylpyrido[1,2-a]benzimidazol-1-yl)amino]benzamide
CID 19259232
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133311885

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid (CID 6088996) is (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid is Cc1cc(Nc2cccc(/C=C/C(=O)O)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QUNVQHLIAVDNIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-14-11-20(24-16-6-4-5-15(12-16)9-10-21(27)28)26-19-8-3-2-7-18(19)25-22(26)17(14)13-23/h2-12,24H,1H3,(H,27,28)/b10-9+.
What are the key properties of (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 368.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).