2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C32H43N4O3P — CID 138464158

About 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464158) has the molecular formula C32H43N4O3P and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138464158
• Molecular Formula: C32H43N4O3P
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.31
• IUPAC Name: 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CCP(C)OCC)c3)cc2N=C(N)C1
• InChI: InChI=1S/C32H43N4O3P/c1-6-14-36(15-7-2)32(38)29-20-27-11-9-25(21-30(27)34-31(33)22-29)24-10-12-28(23-37)26(19-24)13-16-35(4)17-18-40(5)39-8-3/h9-13,16,19-21,23H,6-8,14-15,17-18,22H2,1-5H3,(H2,33,34)/b16-13-
• InChIKey: PRDSXGZKSJFBEZ-SSZFMOIBSA-N
• XLogP: 6.56
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464158) is 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CCP(C)OCC)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is PRDSXGZKSJFBEZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C32H43N4O3P/c1-6-14-36(15-7-2)32(38)29-20-27-11-9-25(21-30(27)34-31(33)22-29)24-10-12-28(23-37)26(19-24)13-16-35(4)17-18-40(5)39-8-3/h9-13,16,19-21,23H,6-8,14-15,17-18,22H2,1-5H3,(H2,33,34)/b16-13-.

What are the key properties of 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).