1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide

C21H30ClNO — CID 54022593

IUPAC1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(Cl)CCCC3CCCCC32)c(C)c1
InChIInChI=1S/C21H30ClNO/c1-14-10-11-18(15(2)13-14)16(3)23-20(24)21(22)12-6-8-17-7-4-5-9-19(17)21/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H,23,24)
InChIKeyKZYLBCFPUACWED-UHFFFAOYSA-N
MW347.93 g/mol
LogP5.45
Rot. Bonds3

About 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide

1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide (PubChem CID 54022593) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide
PubChem CID54022593
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(Cl)CCCC3CCCCC32)c(C)c1
InChIInChI=1S/C21H30ClNO/c1-14-10-11-18(15(2)13-14)16(3)23-20(24)21(22)12-6-8-17-7-4-5-9-19(17)21/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H,23,24)
InChIKeyKZYLBCFPUACWED-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 54453331
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CID 125448403
1-cyclohexyl-3-[1-(2,4-dimethylphenyl)ethyl]urea
CID 45153648
4-(aminomethyl)-N-[1-(2,4-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 115439158
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
(2R)-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-2-carboxamide
CID 103808925
N-[1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 132649676
(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 61146836
(3R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 95396939
1-[(4-chlorophenyl)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 46776367
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide?
The IUPAC name of 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide (CID 54022593) is 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide.
What is the SMILES notation for 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide?
The canonical SMILES for 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide is Cc1ccc(C(C)NC(=O)C2(Cl)CCCC3CCCCC32)c(C)c1.
What is the InChIKey of 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide?
The InChIKey is KZYLBCFPUACWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO/c1-14-10-11-18(15(2)13-14)16(3)23-20(24)21(22)12-6-8-17-7-4-5-9-19(17)21/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H,23,24).
What are the key properties of 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide?
1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide has a molecular weight of 347.93 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 54022593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).