(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide

C15H18ClNO2 — CID 95753582

IUPAC(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
SMILESCC(C)(C)C(=O)CNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)13(18)10-17-14(19)9-6-11-4-7-12(16)8-5-11/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyQCVJYJGKLRBWTM-RMKNXTFCSA-N
MW279.77 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide (PubChem CID 95753582) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
PubChem CID95753582
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
SMILESCC(C)(C)C(=O)CNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)13(18)10-17-14(19)9-6-11-4-7-12(16)8-5-11/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyQCVJYJGKLRBWTM-RMKNXTFCSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
CID 77114275
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 47117254

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide (CID 95753582) is (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide is CC(C)(C)C(=O)CNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The InChIKey is QCVJYJGKLRBWTM-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(2,3)13(18)10-17-14(19)9-6-11-4-7-12(16)8-5-11/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide has a molecular weight of 279.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide is sourced from PubChem (CID 95753582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).