1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C22H34N4O3 — CID 111572041

About 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111572041) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 111572041
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C22H34N4O3/c1-4-23-21(25-16-22(10-5-6-11-22)20(27)26(2)3)24-15-17-8-9-18-19(14-17)29-13-7-12-28-18/h8-9,14H,4-7,10-13,15-16H2,1-3H3,(H2,23,24,25)
• InChIKey: RGPWTYLFRIHTJL-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	2.55
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-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111572041) is 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is RGPWTYLFRIHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-4-23-21(25-16-22(10-5-6-11-22)20(27)26(2)3)24-15-17-8-9-18-19(14-17)29-13-7-12-28-18/h8-9,14H,4-7,10-13,15-16H2,1-3H3,(H2,23,24,25).

What are the key properties of 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111572041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).