4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide

C20H27N3O4 — CID 9186151

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
SMILESCc1ccc(C(=O)CCC(=O)NNC(=O)CN2CCCCCC2=O)cc1C
InChIInChI=1S/C20H27N3O4/c1-14-7-8-16(12-15(14)2)17(24)9-10-18(25)21-22-19(26)13-23-11-5-3-4-6-20(23)27/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyTUAYEKGMMZJABM-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.82
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide

4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide (PubChem CID 9186151) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
PubChem CID9186151
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
SMILESCc1ccc(C(=O)CCC(=O)NNC(=O)CN2CCCCCC2=O)cc1C
InChIInChI=1S/C20H27N3O4/c1-14-7-8-16(12-15(14)2)17(24)9-10-18(25)21-22-19(26)13-23-11-5-3-4-6-20(23)27/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyTUAYEKGMMZJABM-UHFFFAOYSA-N
XLogP1.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]cyclopropanecarbohydrazide
CID 34262952
N'-[2-(2-oxoazepan-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9185791
N'-[2-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218921
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8654421
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
CID 9218962
3,4-dichloro-N-[2-oxo-2-[2-[2-(2-oxoazepan-1-yl)acetyl]hydrazinyl]ethyl]benzamide
CID 9218955
4-(3,4-dimethylphenyl)-4-oxo-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]butanamide
CID 48824060

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide (CID 9186151) is 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide is Cc1ccc(C(=O)CCC(=O)NNC(=O)CN2CCCCCC2=O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide?
The InChIKey is TUAYEKGMMZJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14-7-8-16(12-15(14)2)17(24)9-10-18(25)21-22-19(26)13-23-11-5-3-4-6-20(23)27/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide?
4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide has a molecular weight of 373.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide is sourced from PubChem (CID 9186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).