4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

C21H22N3O6- — CID 8989446

IUPAC4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOCCCNC(=O)C(=O)N/N=C\c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O6/c1-29-12-2-11-22-19(25)20(26)24-23-13-15-5-9-18(10-6-15)30-14-16-3-7-17(8-4-16)21(27)28/h3-10,13H,2,11-12,14H2,1H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-13-
InChIKeyLEPYWIHUMFQFEO-QRVIBDJDSA-M
MW412.42 g/mol
LogP0.23
Rot. Bonds10

About 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 8989446) has the molecular formula C21H22N3O6- and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID8989446
Molecular FormulaC21H22N3O6-
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOCCCNC(=O)C(=O)N/N=C\c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O6/c1-29-12-2-11-22-19(25)20(26)24-23-13-15-5-9-18(10-6-15)30-14-16-3-7-17(8-4-16)21(27)28/h3-10,13H,2,11-12,14H2,1H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-13-
InChIKeyLEPYWIHUMFQFEO-QRVIBDJDSA-M
XLogP0.23
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6368334
N-(3-methoxypropyl)-N'-[(E)-(4-methylphenyl)methylideneamino]oxamide
CID 46741726
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 8902389
N-(3-methoxypropyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 21212746
N-(2-methoxyethyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988888
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 40558004
4-methoxy-N-[3-[2-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 5005619
2-[4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989742
4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989510
N-(3-methoxypropyl)-N'-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902887
N-(3-propan-2-yloxypropyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989348
N-(2-methoxyethyl)-N'-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 8930984

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 8989446) is 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is COCCCNC(=O)C(=O)N/N=C\c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is LEPYWIHUMFQFEO-QRVIBDJDSA-M. The full InChI is InChI=1S/C21H23N3O6/c1-29-12-2-11-22-19(25)20(26)24-23-13-15-5-9-18(10-6-15)30-14-16-3-7-17(8-4-16)21(27)28/h3-10,13H,2,11-12,14H2,1H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-13-.
What are the key properties of 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 412.42 g/mol, XLogP of 0.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 8989446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).