(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide

C17H24N2O3 — CID 97240363

IUPAC(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cc(NCCNC(=O)[C@@H]2CC=CCC2)cc(OC)c1
InChIInChI=1S/C17H24N2O3/c1-21-15-10-14(11-16(12-15)22-2)18-8-9-19-17(20)13-6-4-3-5-7-13/h3-4,10-13,18H,5-9H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyHGKYDSHXFKDGIH-CYBMUJFWSA-N
MW304.39 g/mol
LogP2.59
Rot. Bonds7

About (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 97240363) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID97240363
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cc(NCCNC(=O)[C@@H]2CC=CCC2)cc(OC)c1
InChIInChI=1S/C17H24N2O3/c1-21-15-10-14(11-16(12-15)22-2)18-8-9-19-17(20)13-6-4-3-5-7-13/h3-4,10-13,18H,5-9H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyHGKYDSHXFKDGIH-CYBMUJFWSA-N
XLogP2.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[2-(2,5-dimethoxyphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 94484941
N-[2-(2-methoxyphenoxy)ethyl]cyclohex-3-ene-1-carboxamide
CID 43009468
(1R)-N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 25474228
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-3,5-dimethoxyaniline
CID 28614317
(1S)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 94745708
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 25396191
N'-[2-(4-methoxyanilino)acetyl]cyclohex-3-ene-1-carbohydrazide
CID 18140071
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
3-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24699989
N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-2,6-difluorobenzamide
CID 56789006
N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide
CID 95624826

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide (CID 97240363) is (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide is COc1cc(NCCNC(=O)[C@@H]2CC=CCC2)cc(OC)c1.
What is the InChIKey of (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HGKYDSHXFKDGIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-15-10-14(11-16(12-15)22-2)18-8-9-19-17(20)13-6-4-3-5-7-13/h3-4,10-13,18H,5-9H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3,5-dimethoxyanilino)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97240363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).