[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C19H27NO5 — CID 7766228

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H27NO5/c1-13-6-4-5-7-15(13)20-18(21)12-25-19(22)11-14-8-9-16(23-2)17(10-14)24-3/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyBSQNSWRHZNMBKJ-ZFWWWQNUSA-N
MW349.43 g/mol
LogP2.48
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7766228) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7766228
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H27NO5/c1-13-6-4-5-7-15(13)20-18(21)12-25-19(22)11-14-8-9-16(23-2)17(10-14)24-3/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyBSQNSWRHZNMBKJ-ZFWWWQNUSA-N
XLogP2.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556131
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804101
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
N-(2-aminocyclohexyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61037756
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 11907724
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
2-(2-methoxyphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7834380
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
2-(3,4-dimethylphenyl)-N-(2-methylcyclohexyl)acetamide
CID 18157580
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 7766228) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is BSQNSWRHZNMBKJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13-6-4-5-7-15(13)20-18(21)12-25-19(22)11-14-8-9-16(23-2)17(10-14)24-3/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,21)/t13-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 349.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7766228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).