(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide

C21H21N3O3 — CID 108856562

IUPAC(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H21N3O3/c1-15(25)17-6-8-19(9-7-17)24-21(26)18(13-22)14-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,14,23H,10-11H2,1-2H3,(H,24,26)/b18-14-
InChIKeyBNTKKPINSMWYRD-JXAWBTAJSA-N
MW363.42 g/mol
LogP3.08
Rot. Bonds8

About (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide

(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108856562) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108856562
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1cccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C21H21N3O3/c1-15(25)17-6-8-19(9-7-17)24-21(26)18(13-22)14-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,14,23H,10-11H2,1-2H3,(H,24,26)/b18-14-
InChIKeyBNTKKPINSMWYRD-JXAWBTAJSA-N
XLogP3.08
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[(3-methoxyphenyl)methylamino]-N-(4-methylphenyl)prop-2-enamide
CID 108817499
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
(Z)-2-cyano-N-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide (CID 108856562) is (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide is COc1cccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is BNTKKPINSMWYRD-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(25)17-6-8-19(9-7-17)24-21(26)18(13-22)14-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,14,23H,10-11H2,1-2H3,(H,24,26)/b18-14-.
What are the key properties of (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108856562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).