[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C17H21NO5 — CID 7932095

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)c(OC)c1
InChIInChI=1S/C17H21NO5/c1-21-13-8-9-14(15(10-13)22-2)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyKQUHLXDUUVSQQF-LBPRGKRZSA-N
MW319.36 g/mol
LogP2.54
Rot. Bonds6

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932095) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932095
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)c(OC)c1
InChIInChI=1S/C17H21NO5/c1-21-13-8-9-14(15(10-13)22-2)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyKQUHLXDUUVSQQF-LBPRGKRZSA-N
XLogP2.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932197
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932127
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065392

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932095) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is COc1ccc(NC(=O)COC(=O)[C@H]2CC=CCC2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is KQUHLXDUUVSQQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-13-8-9-14(15(10-13)22-2)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).