(2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide

C32H34ClN3O2 — CID 145479755

About (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide

(2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 145479755) has the molecular formula C32H34ClN3O2 and a molecular weight of 528.10 g/mol. Its IUPAC name is (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 145479755
• Molecular Formula: C32H34ClN3O2
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.23
• IUPAC Name: (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide
• SMILES: COc1ccc(/C=C2\CCCCC(=C(/N)C(=O)N[C@H](C)c3ccccc3)/C2=N/c2ccc(C)cc2Cl)cc1
• InChI: InChI=1S/C32H34ClN3O2/c1-21-13-18-29(28(33)19-21)36-31-25(20-23-14-16-26(38-3)17-15-23)11-7-8-12-27(31)30(34)32(37)35-22(2)24-9-5-4-6-10-24/h4-6,9-10,13-20,22H,7-8,11-12,34H2,1-3H3,(H,35,37)/b25-20+,30-27-,36-31+/t22-/m1/s1
• InChIKey: MVIRAFFAINTMCO-DADREKTRSA-N
• XLogP: 7.48
• TPSA: 76.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide?

The IUPAC name of (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide (CID 145479755) is (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide.

What is the SMILES notation for (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide?

The canonical SMILES for (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(/C=C2\CCCCC(=C(/N)C(=O)N[C@H](C)c3ccccc3)/C2=N/c2ccc(C)cc2Cl)cc1.

What is the InChIKey of (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide?

The InChIKey is MVIRAFFAINTMCO-DADREKTRSA-N. The full InChI is InChI=1S/C32H34ClN3O2/c1-21-13-18-29(28(33)19-21)36-31-25(20-23-14-16-26(38-3)17-15-23)11-7-8-12-27(31)30(34)32(37)35-22(2)24-9-5-4-6-10-24/h4-6,9-10,13-20,22H,7-8,11-12,34H2,1-3H3,(H,35,37)/b25-20+,30-27-,36-31+/t22-/m1/s1.

What are the key properties of (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide?

(2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 528.10 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 145479755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).