N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide

C31H40ClN3O2 — CID 110082011

About N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110082011) has the molecular formula C31H40ClN3O2 and a molecular weight of 522.13 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110082011
• Molecular Formula: C31H40ClN3O2
• Molecular Weight: 522.13 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cccn3C(C)C)C2)ccc1Cl
• InChI: InChI=1S/C31H40ClN3O2/c1-24(2)35-17-8-12-27(35)21-34-16-9-15-31(22-34,23-37-28-13-14-29(32)25(3)18-28)19-30(36)33(4)20-26-10-6-5-7-11-26/h5-8,10-14,17-18,24H,9,15-16,19-23H2,1-4H3
• InChIKey: YFWGMKXIDXZIHX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.13
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide (CID 110082011) is N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cccn3C(C)C)C2)ccc1Cl.

What is the InChIKey of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is YFWGMKXIDXZIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O2/c1-24(2)35-17-8-12-27(35)21-34-16-9-15-31(22-34,23-37-28-13-14-29(32)25(3)18-28)19-30(36)33(4)20-26-10-6-5-7-11-26/h5-8,10-14,17-18,24H,9,15-16,19-23H2,1-4H3.

What are the key properties of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 522.13 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).