[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C20H29NO4 — CID 7439993

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-13-8-14(2)10-17(9-13)24-12-20(23)25-11-19(22)21-18-7-5-6-15(3)16(18)4/h8-10,15-16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t15-,16+,18-/m0/s1
InChIKeyJGJROLDNKOXLOR-JZXOWHBKSA-N
MW347.45 g/mol
LogP3.17
Rot. Bonds6

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7439993) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7439993
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-13-8-14(2)10-17(9-13)24-12-20(23)25-11-19(22)21-18-7-5-6-15(3)16(18)4/h8-10,15-16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t15-,16+,18-/m0/s1
InChIKeyJGJROLDNKOXLOR-JZXOWHBKSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-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

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 11904454
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(3,5-dimethylphenoxy)acetamide
CID 11919770
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 42962813
2-(3,5-dimethylphenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2712790
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
2-(3,5-dimethylphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2712787

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7439993) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is JGJROLDNKOXLOR-JZXOWHBKSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-8-14(2)10-17(9-13)24-12-20(23)25-11-19(22)21-18-7-5-6-15(3)16(18)4/h8-10,15-16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t15-,16+,18-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 347.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7439993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).