1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

C26H32ClN3O5 — CID 25163237

IUPAC1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC
InChIInChI=1S/C26H32ClN3O5/c1-4-34-22-11-10-21(16-23(22)35-5-2)28-24(31)17-29(3)25(32)19-12-14-30(15-13-19)26(33)18-6-8-20(27)9-7-18/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,28,31)
InChIKeyDSJWUEKDFAMBJT-UHFFFAOYSA-N
MW502.01 g/mol
LogP4.09
Rot. Bonds9

About 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 25163237) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
PubChem CID25163237
Molecular FormulaC26H32ClN3O5
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC Name1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC
InChIInChI=1S/C26H32ClN3O5/c1-4-34-22-11-10-21(16-23(22)35-5-2)28-24(31)17-29(3)25(32)19-12-14-30(15-13-19)26(33)18-6-8-20(27)9-7-18/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,28,31)
InChIKeyDSJWUEKDFAMBJT-UHFFFAOYSA-N
XLogP4.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide (CID 25163237) is 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is DSJWUEKDFAMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-4-34-22-11-10-21(16-23(22)35-5-2)28-24(31)17-29(3)25(32)19-12-14-30(15-13-19)26(33)18-6-8-20(27)9-7-18/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,28,31).
What are the key properties of 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?
1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 502.01 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 25163237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).