[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C23H21N3O3 — CID 1202103

IUPAC[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3/c1-17-7-11-20(12-8-17)24-16-22(27)26-25-15-18-9-13-21(14-10-18)29-23(28)19-5-3-2-4-6-19/h2-15,24H,16H2,1H3,(H,26,27)
InChIKeyNBXXYAZUCAXBAA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.78
Rot. Bonds7

About [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 1202103) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID1202103
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N3O3/c1-17-7-11-20(12-8-17)24-16-22(27)26-25-15-18-9-13-21(14-10-18)29-23(28)19-5-3-2-4-6-19/h2-15,24H,16H2,1H3,(H,26,27)
InChIKeyNBXXYAZUCAXBAA-UHFFFAOYSA-N
XLogP3.78
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5443063
N-(benzylideneamino)-2-(4-methylanilino)acetamide
CID 689462
methyl 4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 5401590
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(E)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 51060557
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
N-[(4-chlorophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 689465
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 1202103) is [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is Cc1ccc(NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is NBXXYAZUCAXBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-17-7-11-20(12-8-17)24-16-22(27)26-25-15-18-9-13-21(14-10-18)29-23(28)19-5-3-2-4-6-19/h2-15,24H,16H2,1H3,(H,26,27).
What are the key properties of [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 1202103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).