[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C16H20ClNO4 — CID 7500066

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C16H20ClNO4/c1-10-2-5-12(6-3-10)18-15(20)9-22-16(21)13-7-4-11(17)8-14(13)19/h4,7-8,10,12,19H,2-3,5-6,9H2,1H3,(H,18,20)
InChIKeyNQPXVPPYAUPACO-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.90
Rot. Bonds4

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 7500066) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
PubChem CID7500066
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C16H20ClNO4/c1-10-2-5-12(6-3-10)18-15(20)9-22-16(21)13-7-4-11(17)8-14(13)19/h4,7-8,10,12,19H,2-3,5-6,9H2,1H3,(H,18,20)
InChIKeyNQPXVPPYAUPACO-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(cyclopentylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536840
[2-(cyclohexylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536941
[2-(cyclooctylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536846
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567304
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 42235707

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 7500066) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is CC1CCC(NC(=O)COC(=O)c2ccc(Cl)cc2O)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is NQPXVPPYAUPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-10-2-5-12(6-3-10)18-15(20)9-22-16(21)13-7-4-11(17)8-14(13)19/h4,7-8,10,12,19H,2-3,5-6,9H2,1H3,(H,18,20).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 325.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7500066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).