4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

C21H23N3O5 — CID 3763980

IUPAC4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESCc1cccc(OCC(=O)NCC(=O)NN=C(CCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C21H23N3O5/c1-15-6-5-9-17(12-15)29-14-20(26)22-13-19(25)24-23-18(10-11-21(27)28)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyAFQZRQXNPWDLIP-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.88
Rot. Bonds10

About 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 3763980) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
PubChem CID3763980
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESCc1cccc(OCC(=O)NCC(=O)NN=C(CCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C21H23N3O5/c1-15-6-5-9-17(12-15)29-14-20(26)22-13-19(25)24-23-18(10-11-21(27)28)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)(H,27,28)
InChIKeyAFQZRQXNPWDLIP-UHFFFAOYSA-N
XLogP1.88
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4247588
4-[(Z)-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6029442
N-[(E)-1-(furan-2-yl)ethylideneamino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 7380936
2-[[2-(3-methylphenoxy)acetyl]amino]-N-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]acetamide
CID 46496046
N-[(E)-1-(3-methylphenyl)ethylideneamino]-2-phenoxyacetamide
CID 19685184
2-phenoxy-N-(1-phenylbutylideneamino)acetamide
CID 4504104
3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166422763
2-(3-fluorophenoxy)-N-[(Z)-1-phenylbutylideneamino]acetamide
CID 9242034
N-(2,5-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 9314105
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
2-(3-methylphenoxy)-N-[1-(4-methylphenyl)ethylideneamino]acetamide
CID 968545
N-(furan-2-ylmethylideneamino)-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 2246608

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (CID 3763980) is 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is Cc1cccc(OCC(=O)NCC(=O)NN=C(CCC(=O)O)c2ccccc2)c1.
What is the InChIKey of 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is AFQZRQXNPWDLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15-6-5-9-17(12-15)29-14-20(26)22-13-19(25)24-23-18(10-11-21(27)28)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)(H,27,28).
What are the key properties of 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 397.43 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 3763980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).