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

C30H39N5O3 — CID 138464131

IUPAC2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CC(C)(C)O)c3)cc2N=C(N)C1
InChIInChI=1S/C30H39N5O3/c1-6-12-35(13-7-2)29(37)25-15-23-10-8-22(16-27(23)33-28(31)17-25)21-9-11-24(19-36)26(14-21)18-32-34(5)20-30(3,4)38/h8-11,14-16,18-19,38H,6-7,12-13,17,20H2,1-5H3,(H2,31,33)/b32-18-
InChIKeyNXSRAMKRFQDKHN-CAQPMQTCSA-N
MW517.67 g/mol
LogP4.63
Rot. Bonds11

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

2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464131) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464131
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CC(C)(C)O)c3)cc2N=C(N)C1
InChIInChI=1S/C30H39N5O3/c1-6-12-35(13-7-2)29(37)25-15-23-10-8-22(16-27(23)33-28(31)17-25)21-9-11-24(19-36)26(14-21)18-32-34(5)20-30(3,4)38/h8-11,14-16,18-19,38H,6-7,12-13,17,20H2,1-5H3,(H2,31,33)/b32-18-
InChIKeyNXSRAMKRFQDKHN-CAQPMQTCSA-N
XLogP4.63
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464131) is 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=N\N(C)CC(C)(C)O)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is NXSRAMKRFQDKHN-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-6-12-35(13-7-2)29(37)25-15-23-10-8-22(16-27(23)33-28(31)17-25)21-9-11-24(19-36)26(14-21)18-32-34(5)20-30(3,4)38/h8-11,14-16,18-19,38H,6-7,12-13,17,20H2,1-5H3,(H2,31,33)/b32-18-.
What are the key properties of 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[4-formyl-3-[(Z)-[(2-hydroxy-2-methylpropyl)-methylhydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).