2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide

C19H24ClNO — CID 54453331

IUPAC2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(Cl)CC3C=CC2CC3)c(C)c1
InChIInChI=1S/C19H24ClNO/c1-12-4-9-17(13(2)10-12)14(3)21-18(22)19(20)11-15-5-7-16(19)8-6-15/h4-5,7,9-10,14-16H,6,8,11H2,1-3H3,(H,21,22)
InChIKeyWWLKTUNEKXNOPW-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.44
Rot. Bonds3

About 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide

2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide (PubChem CID 54453331) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide
PubChem CID54453331
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(Cl)CC3C=CC2CC3)c(C)c1
InChIInChI=1S/C19H24ClNO/c1-12-4-9-17(13(2)10-12)14(3)21-18(22)19(20)11-15-5-7-16(19)8-6-15/h4-5,7,9-10,14-16H,6,8,11H2,1-3H3,(H,21,22)
InChIKeyWWLKTUNEKXNOPW-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide
CID 54022593
cis-(1R,2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922138
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
4-(aminomethyl)-N-[1-(2,4-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 115439158
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CID 45153648
N-[1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 132649676
(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 61146836
1-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-(1-methylcyclobutyl)urea
CID 125448403
1-(4-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]urea
CID 94841865
1-[(4-chlorophenyl)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 46776367
(2R)-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-2-carboxamide
CID 103808925
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide (CID 54453331) is 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The canonical SMILES for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide is Cc1ccc(C(C)NC(=O)C2(Cl)CC3C=CC2CC3)c(C)c1.
What is the InChIKey of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide?
The InChIKey is WWLKTUNEKXNOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-12-4-9-17(13(2)10-12)14(3)21-18(22)19(20)11-15-5-7-16(19)8-6-15/h4-5,7,9-10,14-16H,6,8,11H2,1-3H3,(H,21,22).
What are the key properties of 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide?
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide has a molecular weight of 317.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide is sourced from PubChem (CID 54453331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).