(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

C15H18N4O3 — CID 108843438

IUPAC(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(O)cc1C)CCN
InChIInChI=1S/C15H18N4O3/c1-10-7-13(21)3-4-14(10)18-15(22)12(8-17)9-19(6-5-16)11(2)20/h3-4,7,9,21H,5-6,16H2,1-2H3,(H,18,22)/b12-9-
InChIKeyUYHNUCMJNKGWFL-XFXZXTDPSA-N
MW302.33 g/mol
LogP0.85
Rot. Bonds5

About (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843438) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843438
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(O)cc1C)CCN
InChIInChI=1S/C15H18N4O3/c1-10-7-13(21)3-4-14(10)18-15(22)12(8-17)9-19(6-5-16)11(2)20/h3-4,7,9,21H,5-6,16H2,1-2H3,(H,18,22)/b12-9-
InChIKeyUYHNUCMJNKGWFL-XFXZXTDPSA-N
XLogP0.85
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850521
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-2-cyano-3-(N-ethyl-3-methylanilino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843475
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108857931
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
CID 3329094
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857718
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843343

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843438) is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(O)cc1C)CCN.
What is the InChIKey of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is UYHNUCMJNKGWFL-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10-7-13(21)3-4-14(10)18-15(22)12(8-17)9-19(6-5-16)11(2)20/h3-4,7,9,21H,5-6,16H2,1-2H3,(H,18,22)/b12-9-.
What are the key properties of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 302.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).