N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

C30H37ClN4O3 — CID 110079037

About N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110079037) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110079037
• Molecular Formula: C30H37ClN4O3
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.26
• IUPAC Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1n[nH]c(C)c1CCC(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1
• InChI: InChI=1S/C30H37ClN4O3/c1-22-27(23(2)33-32-22)13-14-28(36)35-16-8-15-30(20-35,21-38-26-12-7-11-25(31)17-26)18-29(37)34(3)19-24-9-5-4-6-10-24/h4-7,9-12,17H,8,13-16,18-21H2,1-3H3,(H,32,33)
• InChIKey: CGGNUPLMPKLJLL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (CID 110079037) is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is Cc1n[nH]c(C)c1CCC(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N(C)Cc2ccccc2)C1.

What is the InChIKey of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is CGGNUPLMPKLJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-22-27(23(2)33-32-22)13-14-28(36)35-16-8-15-30(20-35,21-38-26-12-7-11-25(31)17-26)18-29(37)34(3)19-24-9-5-4-6-10-24/h4-7,9-12,17H,8,13-16,18-21H2,1-3H3,(H,32,33).

What are the key properties of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 537.10 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).