(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

C21H23ClN2O3 — CID 93491855

About (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (PubChem CID 93491855) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
• PubChem CID: 93491855
• Molecular Formula: C21H23ClN2O3
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.14
• IUPAC Name: (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(Cc2ccccc2Cl)C1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-6-2-1-4-15(18)13-24-9-3-5-16(14-24)21(25)23-17-7-8-19-20(12-17)27-11-10-26-19/h1-2,4,6-8,12,16H,3,5,9-11,13-14H2,(H,23,25)/t16-/m0/s1
• InChIKey: JXDRVOSZGMXRFX-INIZCTEOSA-N
• XLogP: 3.96
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (CID 93491855) is (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(Cc2ccccc2Cl)C1.

What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The InChIKey is JXDRVOSZGMXRFX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-6-2-1-4-15(18)13-24-9-3-5-16(14-24)21(25)23-17-7-8-19-20(12-17)27-11-10-26-19/h1-2,4,6-8,12,16H,3,5,9-11,13-14H2,(H,23,25)/t16-/m0/s1.

What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 93491855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).