3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide

C32H51N7O — CID 89257219

About 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide

3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide (PubChem CID 89257219) has the molecular formula C32H51N7O and a molecular weight of 549.81 g/mol. Its IUPAC name is 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide.

Molecular Properties

• Compound Name: 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide
• PubChem CID: 89257219
• Molecular Formula: C32H51N7O
• Molecular Weight: 549.81 g/mol
• Exact Mass: 549.42
• IUPAC Name: 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide
• SMILES: [H]/N=C(\N)CC(Cc1ncc[nH]1)CN(CCO)Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1
• InChI: InChI=1S/C32H51N7O/c33-30(34)20-28(21-31-35-13-14-36-31)24-37(18-19-40)22-26-6-8-27(9-7-26)23-38-15-10-32(25-38)11-16-39(17-12-32)29-4-2-1-3-5-29/h6-9,13-14,28-29,40H,1-5,10-12,15-25H2,(H3,33,34)(H,35,36)
• InChIKey: GTEAAKHUYWDHLH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.81
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide?

The IUPAC name of 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide (CID 89257219) is 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide.

What is the SMILES notation for 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide?

The canonical SMILES for 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide is [H]/N=C(\N)CC(Cc1ncc[nH]1)CN(CCO)Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1.

What is the InChIKey of 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide?

The InChIKey is GTEAAKHUYWDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O/c33-30(34)20-28(21-31-35-13-14-36-31)24-37(18-19-40)22-26-6-8-27(9-7-26)23-38-15-10-32(25-38)11-16-39(17-12-32)29-4-2-1-3-5-29/h6-9,13-14,28-29,40H,1-5,10-12,15-25H2,(H3,33,34)(H,35,36).

What are the key properties of 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide?

3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide has a molecular weight of 549.81 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide is sourced from PubChem (CID 89257219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).