N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide

C31H40ClN5O2 — CID 89081779

About N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide

N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide (PubChem CID 89081779) has the molecular formula C31H40ClN5O2 and a molecular weight of 550.15 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
• PubChem CID: 89081779
• Molecular Formula: C31H40ClN5O2
• Molecular Weight: 550.15 g/mol
• Exact Mass: 549.29
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccccc3Cl)=NC2CC(C)C(C)C(C)(C)C)cc1
• InChI: InChI=1S/C31H40ClN5O2/c1-18(19(2)31(3,4)5)16-26-36-27(23-8-6-7-9-24(23)32)30(39)37(26)28(20-10-11-20)21-12-14-22(15-13-21)29(38)35-17-25(33)34/h6-9,12-15,18-20,26,28H,10-11,16-17H2,1-5H3,(H3,33,34)(H,35,38)
• InChIKey: ASFBUWRHDHTVMN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.15
LogP ≤ 5	5.82
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-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide (CID 89081779) is N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide is [H]/N=C(\N)CNC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccccc3Cl)=NC2CC(C)C(C)C(C)(C)C)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?

The InChIKey is ASFBUWRHDHTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O2/c1-18(19(2)31(3,4)5)16-26-36-27(23-8-6-7-9-24(23)32)30(39)37(26)28(20-10-11-20)21-12-14-22(15-13-21)29(38)35-17-25(33)34/h6-9,12-15,18-20,26,28H,10-11,16-17H2,1-5H3,(H3,33,34)(H,35,38).

What are the key properties of N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?

N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide has a molecular weight of 550.15 g/mol, XLogP of 5.82, 10 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-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide is sourced from PubChem (CID 89081779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).