N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide

C31H38ClN5O2 — CID 76730433

About N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide

N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide (PubChem CID 76730433) has the molecular formula C31H38ClN5O2 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
• PubChem CID: 76730433
• Molecular Formula: C31H38ClN5O2
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccc(Cl)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C31H38ClN5O2/c1-30(2,3)23-14-16-31(17-15-23)36-26(19-10-12-24(32)13-11-19)29(39)37(31)27(20-4-5-20)21-6-8-22(9-7-21)28(38)35-18-25(33)34/h6-13,20,23,27H,4-5,14-18H2,1-3H3,(H3,33,34)(H,35,38)
• InChIKey: RBJDBPYQNNEDKR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide (CID 76730433) is N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide is [H]/N=C(\N)CNC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccc(Cl)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide?

The InChIKey is RBJDBPYQNNEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O2/c1-30(2,3)23-14-16-31(17-15-23)36-26(19-10-12-24(32)13-11-19)29(39)37(31)27(20-4-5-20)21-6-8-22(9-7-21)28(38)35-18-25(33)34/h6-13,20,23,27H,4-5,14-18H2,1-3H3,(H3,33,34)(H,35,38).

What are the key properties of N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide?

N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide has a molecular weight of 548.13 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide is sourced from PubChem (CID 76730433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).