[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C21H22ClNO3 — CID 2335004

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C21H22ClNO3/c1-15-4-10-18(11-5-15)23-19(24)14-26-20(25)21(12-2-3-13-21)16-6-8-17(22)9-7-16/h4-11H,2-3,12-14H2,1H3,(H,23,24)
InChIKeyXLUQFRSAUXSMDU-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.64
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 2335004) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID2335004
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C21H22ClNO3/c1-15-4-10-18(11-5-15)23-19(24)14-26-20(25)21(12-2-3-13-21)16-6-8-17(22)9-7-16/h4-11H,2-3,12-14H2,1H3,(H,23,24)
InChIKeyXLUQFRSAUXSMDU-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 2335004) is [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is XLUQFRSAUXSMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-15-4-10-18(11-5-15)23-19(24)14-26-20(25)21(12-2-3-13-21)16-6-8-17(22)9-7-16/h4-11H,2-3,12-14H2,1H3,(H,23,24).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2335004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).