N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine

C34H48Cl2N6O2 — CID 143971035

About N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine

N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine (PubChem CID 143971035) has the molecular formula C34H48Cl2N6O2 and a molecular weight of 643.70 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine
• PubChem CID: 143971035
• Molecular Formula: C34H48Cl2N6O2
• Molecular Weight: 643.70 g/mol
• Exact Mass: 642.32
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine
• SMILES: CN.[H]/N=C(\N)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)C)CC3)cc1
• InChI: InChI=1S/C33H43Cl2N5O2.CH5N/c1-20(2)21-10-14-33(15-11-21)39-29(24-16-25(34)18-26(35)17-24)31(42)40(33)27(12-13-32(3,4)5)22-6-8-23(9-7-22)30(41)38-19-28(36)37;1-2/h6-9,16-18,20-21,27H,10-15,19H2,1-5H3,(H3,36,37)(H,38,41);2H2,1H3
• InChIKey: XWIHMUXFNIIHTF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 137.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine (CID 143971035) is N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine is CN.[H]/N=C(\N)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine?

The InChIKey is XWIHMUXFNIIHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N5O2.CH5N/c1-20(2)21-10-14-33(15-11-21)39-29(24-16-25(34)18-26(35)17-24)31(42)40(33)27(12-13-32(3,4)5)22-6-8-23(9-7-22)30(41)38-19-28(36)37;1-2/h6-9,16-18,20-21,27H,10-15,19H2,1-5H3,(H3,36,37)(H,38,41);2H2,1H3.

What are the key properties of N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine?

N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine has a molecular weight of 643.70 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[1-[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;methanamine is sourced from PubChem (CID 143971035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).