(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H21N3O4 — CID 108858177

IUPAC(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2cc(C)ccc2OC)c1
InChIInChI=1S/C20H21N3O4/c1-13-5-7-19(27-4)17(9-13)23-20(24)14(11-21)12-22-16-10-15(25-2)6-8-18(16)26-3/h5-10,12,22H,1-4H3,(H,23,24)/b14-12-
InChIKeyOBLSQNAWVSSYEY-OWBHPGMISA-N
MW367.41 g/mol
LogP3.48
Rot. Bonds7

About (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858177) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858177
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2cc(C)ccc2OC)c1
InChIInChI=1S/C20H21N3O4/c1-13-5-7-19(27-4)17(9-13)23-20(24)14(11-21)12-22-16-10-15(25-2)6-8-18(16)26-3/h5-10,12,22H,1-4H3,(H,23,24)/b14-12-
InChIKeyOBLSQNAWVSSYEY-OWBHPGMISA-N
XLogP3.48
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.48
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

(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858157
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108858108
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108858399
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858177) is (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(OC)c(N/C=C(/C#N)C(=O)Nc2cc(C)ccc2OC)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is OBLSQNAWVSSYEY-OWBHPGMISA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-5-7-19(27-4)17(9-13)23-20(24)14(11-21)12-22-16-10-15(25-2)6-8-18(16)26-3/h5-10,12,22H,1-4H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 367.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).