N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide

C31H27N5O3 — CID 139864550

IUPACN-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide
SMILESN/C(CN(C(=O)c1ccccc1)c1ccc(OCc2ccc3cccc(O)c3n2)cc1)=N\Nc1ccccc1
InChIInChI=1S/C31H27N5O3/c32-29(35-34-24-11-5-2-6-12-24)20-36(31(38)23-8-3-1-4-9-23)26-16-18-27(19-17-26)39-21-25-15-14-22-10-7-13-28(37)30(22)33-25/h1-19,34,37H,20-21H2,(H2,32,35)
InChIKeyCMAKNMXROQUEHC-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.55
Rot. Bonds9

About N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide

N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide (PubChem CID 139864550) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide
PubChem CID139864550
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC NameN-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide
SMILESN/C(CN(C(=O)c1ccccc1)c1ccc(OCc2ccc3cccc(O)c3n2)cc1)=N\Nc1ccccc1
InChIInChI=1S/C31H27N5O3/c32-29(35-34-24-11-5-2-6-12-24)20-36(31(38)23-8-3-1-4-9-23)26-16-18-27(19-17-26)39-21-25-15-14-22-10-7-13-28(37)30(22)33-25/h1-19,34,37H,20-21H2,(H2,32,35)
InChIKeyCMAKNMXROQUEHC-UHFFFAOYSA-N
XLogP5.55
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide (CID 139864550) is N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide is N/C(CN(C(=O)c1ccccc1)c1ccc(OCc2ccc3cccc(O)c3n2)cc1)=N\Nc1ccccc1.
What is the InChIKey of N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide?
The InChIKey is CMAKNMXROQUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c32-29(35-34-24-11-5-2-6-12-24)20-36(31(38)23-8-3-1-4-9-23)26-16-18-27(19-17-26)39-21-25-15-14-22-10-7-13-28(37)30(22)33-25/h1-19,34,37H,20-21H2,(H2,32,35).
What are the key properties of N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide?
N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide has a molecular weight of 517.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-(phenylhydrazinylidene)ethyl]-N-[4-[(8-hydroxyquinolin-2-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 139864550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).