[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate

C20H20F2N4O4 — CID 173251422

IUPAC[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
SMILESCC(C(=O)ONC(=O)CCC(=O)Nc1ccc(C=NN)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N4O4/c1-12(14-4-7-16(21)17(22)10-14)20(29)30-26-19(28)9-8-18(27)25-15-5-2-13(3-6-15)11-24-23/h2-7,10-12H,8-9,23H2,1H3,(H,25,27)(H,26,28)
InChIKeyVCDRSQSKTKGYTQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.35
Rot. Bonds7

About [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate

[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate (PubChem CID 173251422) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate.

Molecular Properties

Compound Name[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
PubChem CID173251422
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
SMILESCC(C(=O)ONC(=O)CCC(=O)Nc1ccc(C=NN)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N4O4/c1-12(14-4-7-16(21)17(22)10-14)20(29)30-26-19(28)9-8-18(27)25-15-5-2-13(3-6-15)11-24-23/h2-7,10-12H,8-9,23H2,1H3,(H,25,27)(H,26,28)
InChIKeyVCDRSQSKTKGYTQ-UHFFFAOYSA-N
XLogP2.35
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate 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

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
CID 173253547
N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
3-(3,4-difluoroanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036899
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
CID 70063052
5-amino-N-(3,4-difluorophenyl)hexanamide
CID 82848790
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349

Frequently Asked Questions

What is the IUPAC name of [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate?
The IUPAC name of [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate (CID 173251422) is [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate.
What is the SMILES notation for [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate?
The canonical SMILES for [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate is CC(C(=O)ONC(=O)CCC(=O)Nc1ccc(C=NN)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate?
The InChIKey is VCDRSQSKTKGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-12(14-4-7-16(21)17(22)10-14)20(29)30-26-19(28)9-8-18(27)25-15-5-2-13(3-6-15)11-24-23/h2-7,10-12H,8-9,23H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate?
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate has a molecular weight of 418.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate is sourced from PubChem (CID 173251422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).