1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C21H35N7O — CID 111262927

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111262927) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111262927
• Molecular Formula: C21H35N7O
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.29
• IUPAC Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN1CCCC1CN/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C21H35N7O/c1-3-26-12-6-7-18(26)17-25-21(22-2)24-11-9-20(29)28-15-13-27(14-16-28)19-8-4-5-10-23-19/h4-5,8,10,18H,3,6-7,9,11-17H2,1-2H3,(H2,22,24,25)
• InChIKey: NDCLBNPPQXVKMI-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 76.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111262927) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is CCN1CCCC1CN/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is NDCLBNPPQXVKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-3-26-12-6-7-18(26)17-25-21(22-2)24-11-9-20(29)28-15-13-27(14-16-28)19-8-4-5-10-23-19/h4-5,8,10,18H,3,6-7,9,11-17H2,1-2H3,(H2,22,24,25).

What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111262927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).