2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C20H31N7 — CID 111371511

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111371511) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
• PubChem CID: 111371511
• Molecular Formula: C20H31N7
• Molecular Weight: 369.52 g/mol
• Exact Mass: 369.26
• IUPAC Name: 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
• SMILES: C/N=C(\NCCCN1CCCCC1C)NCc1ccnc(-n2cccn2)c1
• InChI: InChI=1S/C20H31N7/c1-17-7-3-4-12-26(17)13-5-9-23-20(21-2)24-16-18-8-11-22-19(15-18)27-14-6-10-25-27/h6,8,10-11,14-15,17H,3-5,7,9,12-13,16H2,1-2H3,(H2,21,23,24)
• InChIKey: HUQFSNVFAQKSLG-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.52
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111371511) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCCCN1CCCCC1C)NCc1ccnc(-n2cccn2)c1.

What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The InChIKey is HUQFSNVFAQKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-17-7-3-4-12-26(17)13-5-9-23-20(21-2)24-16-18-8-11-22-19(15-18)27-14-6-10-25-27/h6,8,10-11,14-15,17H,3-5,7,9,12-13,16H2,1-2H3,(H2,21,23,24).

What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 369.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111371511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).