1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine

C22H34N4O3 — CID 111495132

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine (PubChem CID 111495132) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
• PubChem CID: 111495132
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
• SMILES: C=CCN/C(=N\CC1CN(CC(C)C)CCO1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H34N4O3/c1-4-8-23-22(24-14-19-16-26(9-12-27-19)15-17(2)3)25-18-6-7-20-21(13-18)29-11-5-10-28-20/h4,6-7,13,17,19H,1,5,8-12,14-16H2,2-3H3,(H2,23,24,25)
• InChIKey: XAOOFUQZWBAOKR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 67.35 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	402.54
LogP ≤ 5	2.75
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine (CID 111495132) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC1CN(CC(C)C)CCO1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine?

The InChIKey is XAOOFUQZWBAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-4-8-23-22(24-14-19-16-26(9-12-27-19)15-17(2)3)25-18-6-7-20-21(13-18)29-11-5-10-28-20/h4,6-7,13,17,19H,1,5,8-12,14-16H2,2-3H3,(H2,23,24,25).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine has a molecular weight of 402.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111495132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).