1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

C₁₇H₂₅N₃O — CID 111078471

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111078471) has the molecular formula C₁₇H₂₅N₃O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
• PubChem CID: 111078471
• Molecular Formula: C₁₇H₂₅N₃O
• Molecular Weight: 287.41 g/mol
• Exact Mass: 287.20
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
• SMILES: N/C(=N\CC1(O)CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H25N3O/c18-16(19-12-17(21)9-2-1-3-10-17)20-15-8-7-13-5-4-6-14(13)11-15/h7-8,11,21H,1-6,9-10,12H2,(H3,18,19,20)
• InChIKey: NGHUYZSQCSJNHT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 70.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.41
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111078471) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is N/C(=N\CC1(O)CCCCC1)Nc1ccc2c(c1)CCC2.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?

The InChIKey is NGHUYZSQCSJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-16(19-12-17(21)9-2-1-3-10-17)20-15-8-7-13-5-4-6-14(13)11-15/h7-8,11,21H,1-6,9-10,12H2,(H3,18,19,20).

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 287.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 111078471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111078471 — identifiers, structure, computed properties (public domain)

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