(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C₂₂H₂₅ClN₆ — CID 166878514

About (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166878514) has the molecular formula C₂₂H₂₅ClN₆ and a molecular weight of 408.94 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

• Compound Name: (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
• PubChem CID: 166878514
• Molecular Formula: C₂₂H₂₅ClN₆
• Molecular Weight: 408.94 g/mol
• Exact Mass: 408.18
• IUPAC Name: (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
• SMILES: C/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(Cl)cc2)CCN1N
• InChI: InChI=1S/C22H25ClN6/c1-14(24)22-19-8-3-15(16-12-26-28(2)13-16)11-20(19)21(9-10-29(22)25)27-18-6-4-17(23)5-7-18/h3-8,11-13,21,27H,9-10,24-25H2,1-2H3/b22-14-
• InChIKey: IQVFCJPVDJVLFY-HMAPJEAMSA-N
• XLogP: 4.12
• TPSA: 85.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166878514) is (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The canonical SMILES for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is C/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(Cl)cc2)CCN1N.

What is the InChIKey of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The InChIKey is IQVFCJPVDJVLFY-HMAPJEAMSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-14(24)22-19-8-3-15(16-12-26-28(2)13-16)11-20(19)21(9-10-29(22)25)27-18-6-4-17(23)5-7-18/h3-8,11-13,21,27H,9-10,24-25H2,1-2H3/b22-14-.

What are the key properties of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 408.94 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166878514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166878514 — identifiers, structure, computed properties (public domain)

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