(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide

C19H16N4O3 — CID 52899635

IUPAC(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
SMILESCn1c(=O)n(C)c2cc(/C=C(\C#N)C(=O)Nc3cccc(O)c3)ccc21
InChIInChI=1S/C19H16N4O3/c1-22-16-7-6-12(9-17(16)23(2)19(22)26)8-13(11-20)18(25)21-14-4-3-5-15(24)10-14/h3-10,24H,1-2H3,(H,21,25)/b13-8+
InChIKeyKUWOHSCZDWNNMQ-MDWZMJQESA-N
MW348.36 g/mol
LogP2.13
Rot. Bonds3

About (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 52899635) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
PubChem CID52899635
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
SMILESCn1c(=O)n(C)c2cc(/C=C(\C#N)C(=O)Nc3cccc(O)c3)ccc21
InChIInChI=1S/C19H16N4O3/c1-22-16-7-6-12(9-17(16)23(2)19(22)26)8-13(11-20)18(25)21-14-4-3-5-15(24)10-14/h3-10,24H,1-2H3,(H,21,25)/b13-8+
InChIKeyKUWOHSCZDWNNMQ-MDWZMJQESA-N
XLogP2.13
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6066054
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 3143723
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2360179
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 877231
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide (CID 52899635) is (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide is Cn1c(=O)n(C)c2cc(/C=C(\C#N)C(=O)Nc3cccc(O)c3)ccc21.
What is the InChIKey of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is KUWOHSCZDWNNMQ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16N4O3/c1-22-16-7-6-12(9-17(16)23(2)19(22)26)8-13(11-20)18(25)21-14-4-3-5-15(24)10-14/h3-10,24H,1-2H3,(H,21,25)/b13-8+.
What are the key properties of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 52899635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).