[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate

C18H25NO5 — CID 2431386

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25NO5/c1-12-6-4-5-7-16(12)19-17(20)11-24-18(21)13-8-14(22-2)10-15(9-13)23-3/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyBLEMCGWRMHFNST-LRDDRELGSA-N
MW335.40 g/mol
LogP2.56
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 2431386) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID2431386
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25NO5/c1-12-6-4-5-7-16(12)19-17(20)11-24-18(21)13-8-14(22-2)10-15(9-13)23-3/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyBLEMCGWRMHFNST-LRDDRELGSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 47013899
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 2431386) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is BLEMCGWRMHFNST-LRDDRELGSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12-6-4-5-7-16(12)19-17(20)11-24-18(21)13-8-14(22-2)10-15(9-13)23-3/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20)/t12-,16-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.56, 6 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] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2431386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).