(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C26H34ClN5 — CID 166878498

About (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166878498) has the molecular formula C26H34ClN5 and a molecular weight of 452.05 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

• Compound Name: (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
• PubChem CID: 166878498
• Molecular Formula: C26H34ClN5
• Molecular Weight: 452.05 g/mol
• Exact Mass: 451.25
• IUPAC Name: (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
• SMILES: CCCN1CC=C(c2ccc3c(c2)C(Nc2cccc(Cl)c2)CCN(N)/C3=C(/C)N)CC1
• InChI: InChI=1S/C26H34ClN5/c1-3-12-31-13-9-19(10-14-31)20-7-8-23-24(16-20)25(11-15-32(29)26(23)18(2)28)30-22-6-4-5-21(27)17-22/h4-9,16-17,25,30H,3,10-15,28-29H2,1-2H3/b26-18-
• InChIKey: XZSGMKUQWQGWPT-ITYLOYPMSA-N
• XLogP: 5.22
• TPSA: 70.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.05
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166878498) is (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The canonical SMILES for (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is CCCN1CC=C(c2ccc3c(c2)C(Nc2cccc(Cl)c2)CCN(N)/C3=C(/C)N)CC1.

What is the InChIKey of (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

The InChIKey is XZSGMKUQWQGWPT-ITYLOYPMSA-N. The full InChI is InChI=1S/C26H34ClN5/c1-3-12-31-13-9-19(10-14-31)20-7-8-23-24(16-20)25(11-15-32(29)26(23)18(2)28)30-22-6-4-5-21(27)17-22/h4-9,16-17,25,30H,3,10-15,28-29H2,1-2H3/b26-18-.

What are the key properties of (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?

(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 452.05 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166878498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).