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

C21H22N3O5- — CID 8989510

IUPAC4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-4-3-5-18(10-16)29-13-15-6-8-17(9-7-15)21(27)28/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-12-
InChIKeyYTLKPSDJQXNOHS-FMCGGJTJSA-M
MW396.42 g/mol
LogP0.85
Rot. Bonds8

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

4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 8989510) has the molecular formula C21H22N3O5- and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID8989510
Molecular FormulaC21H22N3O5-
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-4-3-5-18(10-16)29-13-15-6-8-17(9-7-15)21(27)28/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-12-
InChIKeyYTLKPSDJQXNOHS-FMCGGJTJSA-M
XLogP0.85
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

N'-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8902517
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990322
methyl 4-[[2-oxo-2-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 133240898
5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid
CID 8898148
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 21212848
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126158252
N-(2,6-dimethylphenyl)-N'-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5082451
N-(4-ethylphenyl)-N'-[(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3300834
methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3955711
4-[[4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989446
methyl 4-[[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3554770

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 8989510) is 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is CC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is YTLKPSDJQXNOHS-FMCGGJTJSA-M. The full InChI is InChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-4-3-5-18(10-16)29-13-15-6-8-17(9-7-15)21(27)28/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/p-1/b23-12-.
What are the key properties of 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 396.42 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 8989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).