2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide

C31H32F2N4O2 — CID 138707387

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 138707387) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide
• PubChem CID: 138707387
• Molecular Formula: C31H32F2N4O2
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3cccc(F)c3F)ccc2/C(N)=N/O)cc1
• InChI: InChI=1S/C31H32F2N4O2/c1-2-3-9-27-35-31(16-4-5-17-31)30(38)37(27)19-20-10-12-21(13-11-20)25-18-22(14-15-24(25)29(34)36-39)23-7-6-8-26(32)28(23)33/h6-8,10-15,18,39H,2-5,9,16-17,19H2,1H3,(H2,34,36)
• InChIKey: ARNSZXPUOZVOMF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 91.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide (CID 138707387) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3cccc(F)c3F)ccc2/C(N)=N/O)cc1.

What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide?

The InChIKey is ARNSZXPUOZVOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-2-3-9-27-35-31(16-4-5-17-31)30(38)37(27)19-20-10-12-21(13-11-20)25-18-22(14-15-24(25)29(34)36-39)23-7-6-8-26(32)28(23)33/h6-8,10-15,18,39H,2-5,9,16-17,19H2,1H3,(H2,34,36).

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide?

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 530.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-4-(2,3-difluorophenyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 138707387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).