(1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C30H36N4 — CID 166877997

About (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166877997) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

• Compound Name: (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine
• PubChem CID: 166877997
• Molecular Formula: C30H36N4
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.29
• IUPAC Name: (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine
• SMILES: CC/C=C/C=C(/c1ccc2c(c1)C(Nc1ccc(C)cc1)CCN/C2=C(/C)N)c1cc[nH]c1C
• InChI: InChI=1S/C30H36N4/c1-5-6-7-8-26(25-15-17-32-22(25)4)23-11-14-27-28(19-23)29(16-18-33-30(27)21(3)31)34-24-12-9-20(2)10-13-24/h6-15,17,19,29,32-34H,5,16,18,31H2,1-4H3/b7-6+,26-8-,30-21-
• InChIKey: XRTHCMRNNZJADS-MIVUECGJSA-N
• XLogP: 6.82
• TPSA: 65.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The IUPAC name of (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166877997) is (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The canonical SMILES for (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine is CC/C=C/C=C(/c1ccc2c(c1)C(Nc1ccc(C)cc1)CCN/C2=C(/C)N)c1cc[nH]c1C.

What is the InChIKey of (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The InChIKey is XRTHCMRNNZJADS-MIVUECGJSA-N. The full InChI is InChI=1S/C30H36N4/c1-5-6-7-8-26(25-15-17-32-22(25)4)23-11-14-27-28(19-23)29(16-18-33-30(27)21(3)31)34-24-12-9-20(2)10-13-24/h6-15,17,19,29,32-34H,5,16,18,31H2,1-4H3/b7-6+,26-8-,30-21-.

What are the key properties of (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

(1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 452.65 g/mol, XLogP of 6.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-(1-aminoethylidene)-N-(4-methylphenyl)-7-[(1Z,3E)-1-(2-methyl-1H-pyrrol-3-yl)hexa-1,3-dienyl]-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166877997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).