2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

C21H29N5O — CID 111950009

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111950009) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
• PubChem CID: 111950009
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
• SMILES: CCN/C(=N\CC1Cc2ccccc2O1)NCCCCNc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-2-22-21(25-14-8-7-13-24-20-11-5-6-12-23-20)26-16-18-15-17-9-3-4-10-19(17)27-18/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H,23,24)(H2,22,25,26)
• InChIKey: YUIDTSYOJPTJNN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 70.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.83
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 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111950009) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NCCCCNc1ccccn1.

What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?

The InChIKey is YUIDTSYOJPTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-22-21(25-14-8-7-13-24-20-11-5-6-12-23-20)26-16-18-15-17-9-3-4-10-19(17)27-18/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H,23,24)(H2,22,25,26).

What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111950009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).