ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate

C17H24ClNO2 — CID 64754954

IUPACethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CC(C)CCC1C
InChIInChI=1S/C17H24ClNO2/c1-4-21-16(20)17(11-12(2)9-10-13(17)3)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeyPPRMJEXHZDGMGB-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.51
Rot. Bonds4

About ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate

ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate (PubChem CID 64754954) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
PubChem CID64754954
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nameethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CC(C)CCC1C
InChIInChI=1S/C17H24ClNO2/c1-4-21-16(20)17(11-12(2)9-10-13(17)3)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeyPPRMJEXHZDGMGB-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate (CID 64754954) is ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Cl)CC(C)CCC1C.
What is the InChIKey of ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is PPRMJEXHZDGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-4-21-16(20)17(11-12(2)9-10-13(17)3)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3.
What are the key properties of ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate?
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 64754954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).