[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C23H25ClN2O5 — CID 4527888

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O5/c1-15-3-8-20(30-2)19(13-15)25-21(27)14-31-23(29)17-9-11-26(12-10-17)22(28)16-4-6-18(24)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,27)
InChIKeyKSWPVCMBIXZYKD-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.69
Rot. Bonds6

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 4527888) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID4527888
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O5/c1-15-3-8-20(30-2)19(13-15)25-21(27)14-31-23(29)17-9-11-26(12-10-17)22(28)16-4-6-18(24)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,27)
InChIKeyKSWPVCMBIXZYKD-UHFFFAOYSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 4527888) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is KSWPVCMBIXZYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-15-3-8-20(30-2)19(13-15)25-21(27)14-31-23(29)17-9-11-26(12-10-17)22(28)16-4-6-18(24)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4527888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).