N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C21H34N6O — CID 111998801

About N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111998801) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
• PubChem CID: 111998801
• Molecular Formula: C21H34N6O
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.28
• IUPAC Name: N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCCNC(=O)C1CC1
• InChI: InChI=1S/C21H34N6O/c1-2-22-21(25-12-11-24-20(28)18-7-8-18)26-16-17-9-10-23-19(15-17)27-13-5-3-4-6-14-27/h9-10,15,18H,2-8,11-14,16H2,1H3,(H,24,28)(H2,22,25,26)
• InChIKey: FUEANLUYJHTXOT-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111998801) is N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCCNC(=O)C1CC1.

What is the InChIKey of N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?

The InChIKey is FUEANLUYJHTXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-2-22-21(25-12-11-24-20(28)18-7-8-18)26-16-17-9-10-23-19(15-17)27-13-5-3-4-6-14-27/h9-10,15,18H,2-8,11-14,16H2,1H3,(H,24,28)(H2,22,25,26).

What are the key properties of N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?

N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 386.54 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111998801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).