[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 46624682

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C2CC=CCC2)c(C)c1
InChIInChI=1S/C18H23NO3/c1-12-9-10-16(13(2)11-12)19-17(20)14(3)22-18(21)15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,19,20)
InChIKeyORNXAIHSHRVOMX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.53
Rot. Bonds4

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate (PubChem CID 46624682) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
PubChem CID46624682
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C2CC=CCC2)c(C)c1
InChIInChI=1S/C18H23NO3/c1-12-9-10-16(13(2)11-12)19-17(20)14(3)22-18(21)15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,19,20)
InChIKeyORNXAIHSHRVOMX-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate (CID 46624682) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)C2CC=CCC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate?
The InChIKey is ORNXAIHSHRVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-9-10-16(13(2)11-12)19-17(20)14(3)22-18(21)15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,19,20).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 46624682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).