N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide

C22H27N3O3 — CID 55406874

IUPACN'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCC(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-14-5-8-19(17(4)11-14)23-13-22(28)25-24-21(27)10-9-20(26)18-7-6-15(2)16(3)12-18/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyVBMHAVYOEHWEAE-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.14
Rot. Bonds7

About N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide

N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide (PubChem CID 55406874) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
PubChem CID55406874
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCC(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-14-5-8-19(17(4)11-14)23-13-22(28)25-24-21(27)10-9-20(26)18-7-6-15(2)16(3)12-18/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyVBMHAVYOEHWEAE-UHFFFAOYSA-N
XLogP3.14
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)-N-(2-hydroxy-5-methylphenyl)-4-oxobutanamide
CID 108807985
2-(2,4-dimethylanilino)-1-(4-fluoro-3-methylphenyl)ethanone
CID 94281141
N'-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]cyclopropanecarbohydrazide
CID 34262952
N'-[2-(2,4-dimethylanilino)acetyl]thiophene-3-carbohydrazide
CID 51429705
2-(4-chlorophenyl)-N'-[2-(2,4-dimethylanilino)acetyl]acetohydrazide
CID 7923263
N'-[2-(2,4-dimethylanilino)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9273255
1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one
CID 100817184
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
2-(3,4-dimethoxyphenyl)-N'-[2-(2,4-dimethylanilino)acetyl]acetohydrazide
CID 9432559
1-(4-bromophenyl)-2-(2,4-dimethylanilino)ethanone
CID 12909509
(E)-N'-[2-(2,4-dimethylanilino)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 9432686
N'-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-3,5-dimethoxybenzohydrazide
CID 9328625

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide?
The IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide (CID 55406874) is N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide is Cc1ccc(NCC(=O)NNC(=O)CCC(=O)c2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide?
The InChIKey is VBMHAVYOEHWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-5-8-19(17(4)11-14)23-13-22(28)25-24-21(27)10-9-20(26)18-7-6-15(2)16(3)12-18/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide?
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide has a molecular weight of 381.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide is sourced from PubChem (CID 55406874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).