1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C21H46N6 — CID 111248893

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111248893) has the molecular formula C21H46N6 and a molecular weight of 382.64 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
• PubChem CID: 111248893
• Molecular Formula: C21H46N6
• Molecular Weight: 382.64 g/mol
• Exact Mass: 382.38
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
• SMILES: CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C21H46N6/c1-9-22-21(23-10-11-27(18(4)5)19(6)7)24-16-20(17(2)3)26-14-12-25(8)13-15-26/h17-20H,9-16H2,1-8H3,(H2,22,23,24)
• InChIKey: FBHUYSPQMBNTNM-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.64
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111248893) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCN(C(C)C)C(C)C.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The InChIKey is FBHUYSPQMBNTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N6/c1-9-22-21(23-10-11-27(18(4)5)19(6)7)24-16-20(17(2)3)26-14-12-25(8)13-15-26/h17-20H,9-16H2,1-8H3,(H2,22,23,24).

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 382.64 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111248893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).