1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide

C22H25ClN2O4 — CID 50804309

IUPAC1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)c1
InChIInChI=1S/C22H25ClN2O4/c1-28-17-9-10-20(29-2)16(12-17)13-24-21(26)15-6-5-11-25(14-15)22(27)18-7-3-4-8-19(18)23/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,24,26)
InChIKeyQHSTTZBHZRAXKL-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.53
Rot. Bonds6

About 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide

1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 50804309) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID50804309
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)c1
InChIInChI=1S/C22H25ClN2O4/c1-28-17-9-10-20(29-2)16(12-17)13-24-21(26)15-6-5-11-25(14-15)22(27)18-7-3-4-8-19(18)23/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,24,26)
InChIKeyQHSTTZBHZRAXKL-UHFFFAOYSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 50804309) is 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)c1.
What is the InChIKey of 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QHSTTZBHZRAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-28-17-9-10-20(29-2)16(12-17)13-24-21(26)15-6-5-11-25(14-15)22(27)18-7-3-4-8-19(18)23/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,24,26).
What are the key properties of 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzoyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 50804309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).