[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

C20H29NO3 — CID 11907724

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C20H29NO3/c1-13-8-9-17(10-15(13)3)11-20(23)24-12-19(22)21-18-7-5-6-14(2)16(18)4/h8-10,14,16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t14-,16+,18+/m1/s1
InChIKeyLGTVYVLZISBMNX-HFTRVMKXSA-N
MW331.46 g/mol
LogP3.33
Rot. Bonds5

About [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 11907724) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID11907724
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C20H29NO3/c1-13-8-9-17(10-15(13)3)11-20(23)24-12-19(22)21-18-7-5-6-14(2)16(18)4/h8-10,14,16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t14-,16+,18+/m1/s1
InChIKeyLGTVYVLZISBMNX-HFTRVMKXSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
2-(3,4-dimethylphenyl)-N-(2-methylcyclohexyl)acetamide
CID 18157580
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 11915073
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 11901576
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 11904454
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7439993
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 11925847

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (CID 11907724) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1C.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is LGTVYVLZISBMNX-HFTRVMKXSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-8-9-17(10-15(13)3)11-20(23)24-12-19(22)21-18-7-5-6-14(2)16(18)4/h8-10,14,16,18H,5-7,11-12H2,1-4H3,(H,21,22)/t14-,16+,18+/m1/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 331.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 11907724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).