5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid

C21H23N3O5 — CID 8898148

IUPAC5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-8-9-18(17(10-16)21(27)28)29-13-15-6-4-3-5-7-15/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-12-
InChIKeyYQANCOIERQFXSW-FMCGGJTJSA-N
MW397.43 g/mol
LogP2.19
Rot. Bonds8

About 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid

5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid (PubChem CID 8898148) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid
PubChem CID8898148
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-8-9-18(17(10-16)21(27)28)29-13-15-6-4-3-5-7-15/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-12-
InChIKeyYQANCOIERQFXSW-FMCGGJTJSA-N
XLogP2.19
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8902517
4-[[3-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989510
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990262
2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989984
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
N'-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-N-methyloxamide
CID 8901800
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897777
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
5-formyl-2-phenylmethoxybenzoic acid
CID 969870

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid (CID 8898148) is 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid is CC(C)CNC(=O)C(=O)N/N=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid?
The InChIKey is YQANCOIERQFXSW-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(2)11-22-19(25)20(26)24-23-12-16-8-9-18(17(10-16)21(27)28)29-13-15-6-4-3-5-7-15/h3-10,12,14H,11,13H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-12-.
What are the key properties of 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid?
5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 8898148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).