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

C16H22ClNO3 — CID 106872999

IUPACethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCCCC1OC
InChIInChI=1S/C16H22ClNO3/c1-3-21-15(19)16(11-7-6-10-14(16)20-2)18-13-9-5-4-8-12(13)17/h4-5,8-9,14,18H,3,6-7,10-11H2,1-2H3
InChIKeyUCVRXFAXDRZGFM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.64
Rot. Bonds5

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

ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate (PubChem CID 106872999) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
PubChem CID106872999
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCCCC1OC
InChIInChI=1S/C16H22ClNO3/c1-3-21-15(19)16(11-7-6-10-14(16)20-2)18-13-9-5-4-8-12(13)17/h4-5,8-9,14,18H,3,6-7,10-11H2,1-2H3
InChIKeyUCVRXFAXDRZGFM-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate (CID 106872999) is ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Cl)CCCCC1OC.
What is the InChIKey of ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate?
The InChIKey is UCVRXFAXDRZGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-15(19)16(11-7-6-10-14(16)20-2)18-13-9-5-4-8-12(13)17/h4-5,8-9,14,18H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate?
ethyl 1-(2-chloroanilino)-2-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)-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 106872999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).