1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine

C23H31N5O2 — CID 111764757

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (PubChem CID 111764757) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
• PubChem CID: 111764757
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
• SMILES: C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NCC1COc2ccccc2O1
• InChI: InChI=1S/C23H31N5O2/c1-24-23(27-16-19-17-29-20-8-4-5-9-21(20)30-19)26-15-18-10-11-25-22(14-18)28-12-6-2-3-7-13-28/h4-5,8-11,14,19H,2-3,6-7,12-13,15-17H2,1H3,(H2,24,26,27)
• InChIKey: VWTCSKUFDSVSTM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.97
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (CID 111764757) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NCC1COc2ccccc2O1.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?

The InChIKey is VWTCSKUFDSVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-24-23(27-16-19-17-29-20-8-4-5-9-21(20)30-19)26-15-18-10-11-25-22(14-18)28-12-6-2-3-7-13-28/h4-5,8-11,14,19H,2-3,6-7,12-13,15-17H2,1H3,(H2,24,26,27).

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine has a molecular weight of 409.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111764757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).