[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate

C21H29NO4 — CID 8923017

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C21H29NO4/c1-15-9-10-19(13-16(15)2)25-14-20(23)26-17(3)21(24)22-12-11-18-7-5-4-6-8-18/h7,9-10,13,17H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyBPWHNOWEHDSYHO-KRWDZBQOSA-N
MW359.47 g/mol
LogP3.62
Rot. Bonds8

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8923017) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID8923017
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1C
InChIInChI=1S/C21H29NO4/c1-15-9-10-19(13-16(15)2)25-14-20(23)26-17(3)21(24)22-12-11-18-7-5-4-6-8-18/h7,9-10,13,17H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyBPWHNOWEHDSYHO-KRWDZBQOSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate 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

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549828
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251864
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate (CID 8923017) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1C.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is BPWHNOWEHDSYHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-9-10-19(13-16(15)2)25-14-20(23)26-17(3)21(24)22-12-11-18-7-5-4-6-8-18/h7,9-10,13,17H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 359.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8923017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).