N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide

C28H34ClN3O2 — CID 124974731

About N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 124974731) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 124974731
• Molecular Formula: C28H34ClN3O2
• Molecular Weight: 480.05 g/mol
• Exact Mass: 479.23
• IUPAC Name: N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc[nH]3)C2)ccc1Cl
• InChI: InChI=1S/C28H34ClN3O2/c1-22-16-25(11-12-26(22)29)34-21-28(13-7-15-32(20-28)19-24-10-6-14-30-24)17-27(33)31(2)18-23-8-4-3-5-9-23/h3-6,8-12,14,16,30H,7,13,15,17-21H2,1-2H3/t28-/m1/s1
• InChIKey: KSPOKLZPYIRLMV-MUUNZHRXSA-N
• XLogP: 5.69
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.05
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide (CID 124974731) is N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide.

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

The canonical SMILES for N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide is Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc[nH]3)C2)ccc1Cl.

What is the InChIKey of N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide?

The InChIKey is KSPOKLZPYIRLMV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34ClN3O2/c1-22-16-25(11-12-26(22)29)34-21-28(13-7-15-32(20-28)19-24-10-6-14-30-24)17-27(33)31(2)18-23-8-4-3-5-9-23/h3-6,8-12,14,16,30H,7,13,15,17-21H2,1-2H3/t28-/m1/s1.

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

N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 480.05 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124974731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).