N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine

C28H41N3O — CID 42291823

About N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine

N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 42291823) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

• Compound Name: N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
• PubChem CID: 42291823
• Molecular Formula: C28H41N3O
• Molecular Weight: 435.66 g/mol
• Exact Mass: 435.32
• IUPAC Name: N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
• SMILES: Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C[C@@H]2CCOC(C)(C)C2)CC1
• InChI: InChI=1S/C28H41N3O/c1-23-7-4-5-9-27(23)22-30-14-10-24(11-15-30)19-31(21-26-8-6-13-29-18-26)20-25-12-16-32-28(2,3)17-25/h4-9,13,18,24-25H,10-12,14-17,19-22H2,1-3H3/t25-/m1/s1
• InChIKey: FZWZDBITDWLBRZ-RUZDIDTESA-N
• XLogP: 5.31
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?

The IUPAC name of N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 42291823) is N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine.

What is the SMILES notation for N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?

The canonical SMILES for N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine is Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C[C@@H]2CCOC(C)(C)C2)CC1.

What is the InChIKey of N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?

The InChIKey is FZWZDBITDWLBRZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H41N3O/c1-23-7-4-5-9-27(23)22-30-14-10-24(11-15-30)19-31(21-26-8-6-13-29-18-26)20-25-12-16-32-28(2,3)17-25/h4-9,13,18,24-25H,10-12,14-17,19-22H2,1-3H3/t25-/m1/s1.

What are the key properties of N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine?

N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 435.66 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 42291823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).