N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

C19H24ClNO — CID 67089131

IUPACN-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(C=CC(=O)NCc2ccc(Cl)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H24ClNO/c1-14-5-4-12-19(2,3)17(14)10-11-18(22)21-13-15-6-8-16(20)9-7-15/h6-11H,4-5,12-13H2,1-3H3,(H,21,22)
InChIKeyBFOQQLDJCLWJKB-UHFFFAOYSA-N
MW317.86 g/mol
LogP5.04
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (PubChem CID 67089131) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
PubChem CID67089131
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(C=CC(=O)NCc2ccc(Cl)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H24ClNO/c1-14-5-4-12-19(2,3)17(14)10-11-18(22)21-13-15-6-8-16(20)9-7-15/h6-11H,4-5,12-13H2,1-3H3,(H,21,22)
InChIKeyBFOQQLDJCLWJKB-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.04
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

N-(5-chloro-2-pyridinyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 67089142
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 24760851
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(2Z,4E)-3-chloro-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 10776362
(E)-N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 779270
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (CID 67089131) is N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is CC1=C(C=CC(=O)NCc2ccc(Cl)cc2)C(C)(C)CCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The InChIKey is BFOQQLDJCLWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-14-5-4-12-19(2,3)17(14)10-11-18(22)21-13-15-6-8-16(20)9-7-15/h6-11H,4-5,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide has a molecular weight of 317.86 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is sourced from PubChem (CID 67089131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).