1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

C20H29ClN4 — CID 45243649

About 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (PubChem CID 45243649) has the molecular formula C20H29ClN4 and a molecular weight of 360.93 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
• PubChem CID: 45243649
• Molecular Formula: C20H29ClN4
• Molecular Weight: 360.93 g/mol
• Exact Mass: 360.21
• IUPAC Name: 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
• SMILES: Cc1cc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)n[nH]1
• InChI: InChI=1S/C20H29ClN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: XOFVQPHGUHVHDA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 35.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.93
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?

The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (CID 45243649) is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.

What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?

The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is Cc1cc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)n[nH]1.

What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?

The InChIKey is XOFVQPHGUHVHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23).

What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine has a molecular weight of 360.93 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 45243649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).