2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

About 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463842) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name	2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID	138463842
Molecular Formula	C31H40N4O3
Molecular Weight	516.69 g/mol
Exact Mass	516.31
IUPAC Name	2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILES	CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC(C)(C)O)c3)cc2N=C(N)C1
InChI	InChI=1S/C31H40N4O3/c1-6-13-35(14-7-2)30(37)27-17-25-10-8-23(18-28(25)33-29(32)19-27)22-9-11-26(20-36)24(16-22)12-15-34(5)21-31(3,4)38/h8-12,15-18,20,38H,6-7,13-14,19,21H2,1-5H3,(H2,32,33)/b15-12-
InChIKey	DVBHHOVGEGLCRO-QINSGFPZSA-N
XLogP	5.26
TPSA	99.23 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463842) is 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC(C)(C)O)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is DVBHHOVGEGLCRO-QINSGFPZSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-6-13-35(14-7-2)30(37)27-17-25-10-8-23(18-28(25)33-29(32)19-27)22-9-11-26(20-36)24(16-22)12-15-34(5)21-31(3,4)38/h8-12,15-18,20,38H,6-7,13-14,19,21H2,1-5H3,(H2,32,33)/b15-12-.

What are the key properties of 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).