ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate

C20H29NO4 — CID 17396031

IUPACethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(C)C(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H29NO4/c1-5-24-20(23)16-9-11-17(12-10-16)25-15(4)19(22)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,22)
InChIKeyWQYGCYUWRGDTQM-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.57
Rot. Bonds6

About ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate

ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 17396031) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID17396031
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(C)C(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H29NO4/c1-5-24-20(23)16-9-11-17(12-10-16)25-15(4)19(22)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,22)
InChIKeyWQYGCYUWRGDTQM-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
CID 11929131
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
CID 11929132
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11925814
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
(2R)-2-(3-cyanophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929296
2-[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]oxy-4-methoxybenzamide
CID 51926733
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 11939287
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 11917647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate (CID 17396031) is ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1ccc(OC(C)C(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is WQYGCYUWRGDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-24-20(23)16-9-11-17(12-10-16)25-15(4)19(22)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate?
ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 347.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 17396031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).