(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide

C23H29NO — CID 94843392

IUPAC(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C23H29NO/c1-16-7-11-20(15-17(16)2)18(3)24-22(25)14-10-19-8-12-21(13-9-19)23(4,5)6/h7-15,18H,1-6H3,(H,24,25)/b14-10+/t18-/m1/s1
InChIKeyHWLPSQDQXJVWJT-PMXLPMHFSA-N
MW335.49 g/mol
LogP5.49
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 94843392) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID94843392
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C23H29NO/c1-16-7-11-20(15-17(16)2)18(3)24-22(25)14-10-19-8-12-21(13-9-19)23(4,5)6/h7-15,18H,1-6H3,(H,24,25)/b14-10+/t18-/m1/s1
InChIKeyHWLPSQDQXJVWJT-PMXLPMHFSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.49
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-[(1R)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 28576987
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 30384346
(E)-3-(4-tert-butylphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 133244942
(E)-3-(4-tert-butylphenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]prop-2-enamide
CID 133209856
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843398
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-N-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 43907234
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042497
(E)-3-(4-tert-butylphenyl)-N-[(2-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43904270

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide (CID 94843392) is (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide is Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is HWLPSQDQXJVWJT-PMXLPMHFSA-N. The full InChI is InChI=1S/C23H29NO/c1-16-7-11-20(15-17(16)2)18(3)24-22(25)14-10-19-8-12-21(13-9-19)23(4,5)6/h7-15,18H,1-6H3,(H,24,25)/b14-10+/t18-/m1/s1.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 335.49 g/mol, XLogP of 5.49, 4 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-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 94843392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).