(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide

C20H18N4O3 — CID 2360179

IUPAC(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-17-9-4-13(11-18(17)24(2)20(23)26)10-14(12-21)19(25)22-15-5-7-16(27-3)8-6-15/h4-11H,1-3H3,(H,22,25)/b14-10+
InChIKeyZJBHOPLSPMOUGE-GXDHUFHOSA-N
MW362.39 g/mol
LogP2.43
Rot. Bonds4

About (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2360179) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID2360179
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H18N4O3/c1-23-17-9-4-13(11-18(17)24(2)20(23)26)10-14(12-21)19(25)22-15-5-7-16(27-3)8-6-15/h4-11H,1-3H3,(H,22,25)/b14-10+
InChIKeyZJBHOPLSPMOUGE-GXDHUFHOSA-N
XLogP2.43
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
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
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 52899635
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 3143723
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 2360179) is (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZJBHOPLSPMOUGE-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-17-9-4-13(11-18(17)24(2)20(23)26)10-14(12-21)19(25)22-15-5-7-16(27-3)8-6-15/h4-11H,1-3H3,(H,22,25)/b14-10+.
What are the key properties of (E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2360179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).