3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide

C22H26ClN3O2 — CID 53001404

IUPAC3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
SMILESO=C(CCC1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NCc1ccccc1
InChIInChI=1S/C22H26ClN3O2/c23-19-9-11-20(12-10-19)25-22(28)26-14-4-7-18(16-26)8-13-21(27)24-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18H,4,7-8,13-16H2,(H,24,27)(H,25,28)
InChIKeyBKXXOHSRENSNCX-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.68
Rot. Bonds6

About 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide

3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide (PubChem CID 53001404) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
PubChem CID53001404
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
SMILESO=C(CCC1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NCc1ccccc1
InChIInChI=1S/C22H26ClN3O2/c23-19-9-11-20(12-10-19)25-22(28)26-14-4-7-18(16-26)8-13-21(27)24-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18H,4,7-8,13-16H2,(H,24,27)(H,25,28)
InChIKeyBKXXOHSRENSNCX-UHFFFAOYSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide (CID 53001404) is 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide is O=C(CCC1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NCc1ccccc1.
What is the InChIKey of 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?
The InChIKey is BKXXOHSRENSNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-9-11-20(12-10-19)25-22(28)26-14-4-7-18(16-26)8-13-21(27)24-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,18H,4,7-8,13-16H2,(H,24,27)(H,25,28).
What are the key properties of 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?
3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 53001404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).