(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide

C15H19N3O3 — CID 108828662

IUPAC(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1
InChIInChI=1S/C15H19N3O3/c1-15(2,10-19)17-9-11(8-16)14(20)18-12-4-6-13(21-3)7-5-12/h4-7,9,17,19H,10H2,1-3H3,(H,18,20)/b11-9-
InChIKeyPDGVYZBBCNUPRT-LUAWRHEFSA-N
MW289.34 g/mol
LogP1.40
Rot. Bonds6

About (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108828662) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID108828662
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1
InChIInChI=1S/C15H19N3O3/c1-15(2,10-19)17-9-11(8-16)14(20)18-12-4-6-13(21-3)7-5-12/h4-7,9,17,19H,10H2,1-3H3,(H,18,20)/b11-9-
InChIKeyPDGVYZBBCNUPRT-LUAWRHEFSA-N
XLogP1.40
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828602
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide (CID 108828662) is (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1.
What is the InChIKey of (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PDGVYZBBCNUPRT-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,10-19)17-9-11(8-16)14(20)18-12-4-6-13(21-3)7-5-12/h4-7,9,17,19H,10H2,1-3H3,(H,18,20)/b11-9-.
What are the key properties of (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 289.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108828662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).