2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C21H43N5O — CID 111692664

About 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111692664) has the molecular formula C21H43N5O and a molecular weight of 381.61 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
• PubChem CID: 111692664
• Molecular Formula: C21H43N5O
• Molecular Weight: 381.61 g/mol
• Exact Mass: 381.35
• IUPAC Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCC(=O)N1CCCC(C)C1
• InChI: InChI=1S/C21H43N5O/c1-7-22-21(23-12-9-15-26(17(2)3)18(4)5)24-13-11-20(27)25-14-8-10-19(6)16-25/h17-19H,7-16H2,1-6H3,(H2,22,23,24)
• InChIKey: GSAABRDPLGATED-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111692664) is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCC(=O)N1CCCC(C)C1.

What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The InChIKey is GSAABRDPLGATED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O/c1-7-22-21(23-12-9-15-26(17(2)3)18(4)5)24-13-11-20(27)25-14-8-10-19(6)16-25/h17-19H,7-16H2,1-6H3,(H2,22,23,24).

What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 381.61 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111692664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).