(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

C19H27N3O2 — CID 108843376

IUPAC(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H27N3O2/c1-13-9-15(23)7-8-16(13)22-17(24)14(10-20)11-21-19(5,6)12-18(2,3)4/h7-9,11,21,23H,12H2,1-6H3,(H,22,24)/b14-11-
InChIKeyXHTOOAZFVZETAY-KAMYIIQDSA-N
MW329.44 g/mol
LogP3.85
Rot. Bonds5

About (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (PubChem CID 108843376) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
PubChem CID108843376
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H27N3O2/c1-13-9-15(23)7-8-16(13)22-17(24)14(10-20)11-21-19(5,6)12-18(2,3)4/h7-9,11,21,23H,12H2,1-6H3,(H,22,24)/b14-11-
InChIKeyXHTOOAZFVZETAY-KAMYIIQDSA-N
XLogP3.85
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108821467
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108843339
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368
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-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108843479
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (CID 108843376) is (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C.
What is the InChIKey of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The InChIKey is XHTOOAZFVZETAY-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13-9-15(23)7-8-16(13)22-17(24)14(10-20)11-21-19(5,6)12-18(2,3)4/h7-9,11,21,23H,12H2,1-6H3,(H,22,24)/b14-11-.
What are the key properties of (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108843376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).