3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide

C21H29NO — CID 1319876

IUPAC3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H29NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h7,9-14H,4-6,8,15-16H2,1-3H3,(H,22,23)
InChIKeyNGFQHJFIKSIMPS-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.00
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide

3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide (PubChem CID 1319876) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
PubChem CID1319876
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H29NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h7,9-14H,4-6,8,15-16H2,1-3H3,(H,22,23)
InChIKeyNGFQHJFIKSIMPS-UHFFFAOYSA-N
XLogP5.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 9488922
(E)-3-(4-tert-butylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 134001701
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
N-[2-(cyclohexen-1-yl)ethyl]-3-phenylsulfanylprop-2-enamide
CID 3668106
methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999
N-[2-(cyclopenten-1-yl)ethyl]prop-2-enamide
CID 107363227

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide (CID 1319876) is 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide is CC(C)(C)c1ccc(C=CC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The InChIKey is NGFQHJFIKSIMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-21(2,3)19-12-9-18(10-13-19)11-14-20(23)22-16-15-17-7-5-4-6-8-17/h7,9-14H,4-6,8,15-16H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide has a molecular weight of 311.47 g/mol, XLogP of 5.00, 5 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-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 1319876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).