1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine

C23H36N4O4 — CID 111869512

About 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine (PubChem CID 111869512) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
• PubChem CID: 111869512
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
• SMILES: CN1CCOC(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)C1
• InChI: InChI=1S/C23H36N4O4/c1-27-9-13-29-20(16-27)15-25-23(24-8-2-10-28-17-18-4-5-18)26-19-6-7-21-22(14-19)31-12-3-11-30-21/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H2,24,25,26)
• InChIKey: KEFKHTJLKRGTFT-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 76.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine (CID 111869512) is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine is CN1CCOC(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)C1.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine?

The InChIKey is KEFKHTJLKRGTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-27-9-13-29-20(16-27)15-25-23(24-8-2-10-28-17-18-4-5-18)26-19-6-7-21-22(14-19)31-12-3-11-30-21/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H2,24,25,26).

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine?

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine is sourced from PubChem (CID 111869512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).