(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide

C21H21ClN2O3 — CID 1494494

IUPAC(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c(OCC)c1
InChIInChI=1S/C21H21ClN2O3/c1-4-26-18-9-7-15(20(12-18)27-5-2)10-16(13-23)21(25)24-19-11-17(22)8-6-14(19)3/h6-12H,4-5H2,1-3H3,(H,24,25)/b16-10+
InChIKeyIBGQEGXQTAUPRA-MHWRWJLKSA-N
MW384.86 g/mol
LogP4.99
Rot. Bonds7

About (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide (PubChem CID 1494494) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
PubChem CID1494494
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c(OCC)c1
InChIInChI=1S/C21H21ClN2O3/c1-4-26-18-9-7-15(20(12-18)27-5-2)10-16(13-23)21(25)24-19-11-17(22)8-6-14(19)3/h6-12H,4-5H2,1-3H3,(H,24,25)/b16-10+
InChIKeyIBGQEGXQTAUPRA-MHWRWJLKSA-N
XLogP4.99
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126381571
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 21230514
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126106524
ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17268445
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide (CID 1494494) is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)c(OCC)c1.
What is the InChIKey of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is IBGQEGXQTAUPRA-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-26-18-9-7-15(20(12-18)27-5-2)10-16(13-23)21(25)24-19-11-17(22)8-6-14(19)3/h6-12H,4-5H2,1-3H3,(H,24,25)/b16-10+.
What are the key properties of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide?
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 384.86 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1494494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).