3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide

C20H22ClNO — CID 4161099

IUPAC3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClNO/c1-14-5-11-17(21)13-18(14)22-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,22,23)
InChIKeyRVUJNBBLAWDSBI-UHFFFAOYSA-N
MW327.86 g/mol
LogP5.60
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide

3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide (PubChem CID 4161099) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
PubChem CID4161099
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClNO/c1-14-5-11-17(21)13-18(14)22-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,22,23)
InChIKeyRVUJNBBLAWDSBI-UHFFFAOYSA-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'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
CID 2177723
3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 3425508
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(E)-N-(5-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8502365
(E)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26692900
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide (CID 4161099) is 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The InChIKey is RVUJNBBLAWDSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-14-5-11-17(21)13-18(14)22-19(23)12-8-15-6-9-16(10-7-15)20(2,3)4/h5-13H,1-4H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
3-(4-tert-butylphenyl)-N-(5-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 3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4161099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).