1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C26H30N4O3 — CID 110232730

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110232730) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 110232730
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CN2CCCC(Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1OC
• InChI: InChI=1S/C26H30N4O3/c1-32-23-9-8-19(12-24(23)33-2)16-30-11-5-10-26(17-30,25(27)31)13-20-6-3-4-7-22(20)21-14-28-18-29-15-21/h3-4,6-9,12,14-15,18H,5,10-11,13,16-17H2,1-2H3,(H2,27,31)
• InChIKey: JVVAAWXQMRFKSL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 110232730) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CN2CCCC(Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1OC.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is JVVAAWXQMRFKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-32-23-9-8-19(12-24(23)33-2)16-30-11-5-10-26(17-30,25(27)31)13-20-6-3-4-7-22(20)21-14-28-18-29-15-21/h3-4,6-9,12,14-15,18H,5,10-11,13,16-17H2,1-2H3,(H2,27,31).

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110232730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).