(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide

C20H22ClNO — CID 2177723

IUPAC(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClNO/c1-14-13-17(21)10-11-18(14)22-19(23)12-7-15-5-8-16(9-6-15)20(2,3)4/h5-13H,1-4H3,(H,22,23)/b12-7+
InChIKeyVQPBPMJXVJEKHM-KPKJPENVSA-N
MW327.86 g/mol
LogP5.60
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide (PubChem CID 2177723) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
PubChem CID2177723
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClNO/c1-14-13-17(21)10-11-18(14)22-19(23)12-7-15-5-8-16(9-6-15)20(2,3)4/h5-13H,1-4H3,(H,22,23)/b12-7+
InChIKeyVQPBPMJXVJEKHM-KPKJPENVSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)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-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099
3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 3425508
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7914580
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
(E)-N-(2-amino-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 28867709
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide (CID 2177723) is (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide is Cc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide?
The InChIKey is VQPBPMJXVJEKHM-KPKJPENVSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-14-13-17(21)10-11-18(14)22-19(23)12-7-15-5-8-16(9-6-15)20(2,3)4/h5-13H,1-4H3,(H,22,23)/b12-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide has a molecular weight of 327.86 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2177723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).