ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate

C33H44N4O2 — CID 145208328

About ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate

ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate (PubChem CID 145208328) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate
• PubChem CID: 145208328
• Molecular Formula: C33H44N4O2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.35
• IUPAC Name: ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CC(C)(C)C2)c1)c1ccc(NC)c(NN)c1C
• InChI: InChI=1S/C33H44N4O2/c1-7-39-31(38)17-29(28-14-15-30(35-6)32(36-34)23(28)3)24-13-12-22(2)27(16-24)20-37-19-26-11-9-8-10-25(26)18-33(4,5)21-37/h8-16,29,35-36H,7,17-21,34H2,1-6H3
• InChIKey: UAWNHAXHKQATAH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate (CID 145208328) is ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CC(C)(C)C2)c1)c1ccc(NC)c(NN)c1C.

What is the InChIKey of ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate?

The InChIKey is UAWNHAXHKQATAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-7-39-31(38)17-29(28-14-15-30(35-6)32(36-34)23(28)3)24-13-12-22(2)27(16-24)20-37-19-26-11-9-8-10-25(26)18-33(4,5)21-37/h8-16,29,35-36H,7,17-21,34H2,1-6H3.

What are the key properties of ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate?

ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate has a molecular weight of 528.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate is sourced from PubChem (CID 145208328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).