1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C27H29N3O3 — CID 110231909

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110231909) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 110231909
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: NC(=O)C1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C27H29N3O3/c28-26(31)27(16-21-5-1-2-7-23(21)22-6-3-11-29-17-22)10-4-12-30(19-27)18-20-8-9-24-25(15-20)33-14-13-32-24/h1-3,5-9,11,15,17H,4,10,12-14,16,18-19H2,(H2,28,31)
• InChIKey: ISNWQHNJOWGZFI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 110231909) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is NC(=O)C1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is ISNWQHNJOWGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c28-26(31)27(16-21-5-1-2-7-23(21)22-6-3-11-29-17-22)10-4-12-30(19-27)18-20-8-9-24-25(15-20)33-14-13-32-24/h1-3,5-9,11,15,17H,4,10,12-14,16,18-19H2,(H2,28,31).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110231909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).