2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H30ClN7 — CID 111131398

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111131398) has the molecular formula C21H30ClN7 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111131398
• Molecular Formula: C21H30ClN7
• Molecular Weight: 415.97 g/mol
• Exact Mass: 415.23
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Cl)cc1)NCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H30ClN7/c1-2-23-20(27-17-18-5-7-19(22)8-6-18)24-11-4-12-28-13-15-29(16-14-28)21-25-9-3-10-26-21/h3,5-10H,2,4,11-17H2,1H3,(H2,23,24,27)
• InChIKey: ABIQRPCAZDAUPK-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.97
LogP ≤ 5	2.40
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-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111131398) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is ABIQRPCAZDAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7/c1-2-23-20(27-17-18-5-7-19(22)8-6-18)24-11-4-12-28-13-15-29(16-14-28)21-25-9-3-10-26-21/h3,5-10H,2,4,11-17H2,1H3,(H2,23,24,27).

What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 415.97 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111131398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).