[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride

C21H24ClN3O5 — CID 163329175

IUPAC[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CN3CCOCC3)cc2)cc1.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-27-18-8-4-17(5-9-18)21(26)29-19-6-2-16(3-7-19)14-22-23-20(25)15-24-10-12-28-13-11-24;/h2-9,14H,10-13,15H2,1H3,(H,23,25);1H/b22-14+;
InChIKeyQTSYWLCIGJYBTB-CWUUNJJBSA-N
MW433.89 g/mol
LogP2.12
Rot. Bonds7

About [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride

[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride (PubChem CID 163329175) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride
PubChem CID163329175
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CN3CCOCC3)cc2)cc1.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-27-18-8-4-17(5-9-18)21(26)29-19-6-2-16(3-7-19)14-22-23-20(25)15-24-10-12-28-13-11-24;/h2-9,14H,10-13,15H2,1H3,(H,23,25);1H/b22-14+;
InChIKeyQTSYWLCIGJYBTB-CWUUNJJBSA-N
XLogP2.12
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
N-[(Z)-(4-bromophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5369240
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5426268
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6271641
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
[4-[(Z)-[(2-morpholin-4-ium-4-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 7330116

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride?
The IUPAC name of [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride (CID 163329175) is [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride?
The canonical SMILES for [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride is COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CN3CCOCC3)cc2)cc1.Cl.
What is the InChIKey of [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride?
The InChIKey is QTSYWLCIGJYBTB-CWUUNJJBSA-N. The full InChI is InChI=1S/C21H23N3O5.ClH/c1-27-18-8-4-17(5-9-18)21(26)29-19-6-2-16(3-7-19)14-22-23-20(25)15-24-10-12-28-13-11-24;/h2-9,14H,10-13,15H2,1H3,(H,23,25);1H/b22-14+;.
What are the key properties of [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride?
[4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 163329175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).