1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine

C22H35N5O2 — CID 111692000

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine (PubChem CID 111692000) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine.

Molecular Properties

• Compound Name: 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
• PubChem CID: 111692000
• Molecular Formula: C22H35N5O2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.28
• IUPAC Name: 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C22H35N5O2/c1-6-23-22(24-12-9-14-26(16(2)3)17(4)5)25-13-15-27-20(28)18-10-7-8-11-19(18)21(27)29/h7-8,10-11,16-17H,6,9,12-15H2,1-5H3,(H2,23,24,25)
• InChIKey: VYBHKOKGSHAJAH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine?

The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine (CID 111692000) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine.

What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine?

The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine?

The InChIKey is VYBHKOKGSHAJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-6-23-22(24-12-9-14-26(16(2)3)17(4)5)25-13-15-27-20(28)18-10-7-8-11-19(18)21(27)29/h7-8,10-11,16-17H,6,9,12-15H2,1-5H3,(H2,23,24,25).

What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine?

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine has a molecular weight of 401.56 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine is sourced from PubChem (CID 111692000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).