ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate

C16H22ClNO3 — CID 106872998

IUPACethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCCC(OC)C1
InChIInChI=1S/C16H22ClNO3/c1-3-21-15(19)16(10-6-7-12(11-16)20-2)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyWTJZBTKSBRHERV-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.64
Rot. Bonds5

About ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate

ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate (PubChem CID 106872998) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
PubChem CID106872998
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCCC(OC)C1
InChIInChI=1S/C16H22ClNO3/c1-3-21-15(19)16(10-6-7-12(11-16)20-2)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyWTJZBTKSBRHERV-UHFFFAOYSA-N
XLogP3.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
CID 64754954
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
CID 106663329
ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate
CID 19700045
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
CID 106872841
ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
1-(2-chloroanilino)-4-ethylcyclohexane-1-carboxamide
CID 54891719
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate (CID 106872998) is ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Cl)CCCC(OC)C1.
What is the InChIKey of ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate?
The InChIKey is WTJZBTKSBRHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-15(19)16(10-6-7-12(11-16)20-2)18-14-9-5-4-8-13(14)17/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate?
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 106872998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).