2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide

C13H18N4O2 — CID 65366363

IUPAC2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccccc1CN1CCCNC(=O)C1
InChIInChI=1S/C13H18N4O2/c14-16-13(19)11-5-2-1-4-10(11)8-17-7-3-6-15-12(18)9-17/h1-2,4-5H,3,6-9,14H2,(H,15,18)(H,16,19)
InChIKeyCJXNNAAZQIXQKS-UHFFFAOYSA-N
MW262.31 g/mol
LogP-0.39
Rot. Bonds3

About 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide

2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide (PubChem CID 65366363) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide
PubChem CID65366363
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccccc1CN1CCCNC(=O)C1
InChIInChI=1S/C13H18N4O2/c14-16-13(19)11-5-2-1-4-10(11)8-17-7-3-6-15-12(18)9-17/h1-2,4-5H,3,6-9,14H2,(H,15,18)(H,16,19)
InChIKeyCJXNNAAZQIXQKS-UHFFFAOYSA-N
XLogP-0.39
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dihydroisoindol-2-ylmethyl)benzohydrazide
CID 63573353
2-[(4-acetylpiperazin-1-yl)methyl]benzohydrazide
CID 63569716
2-(morpholin-4-ylmethyl)benzohydrazide
CID 28985199
2-[(4,4-dimethylpiperidin-1-yl)methyl]benzohydrazide
CID 63573428
3-methyl-5-[(3-oxo-1,4-diazepan-1-yl)methyl]furan-2-carbohydrazide
CID 65366701
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzohydrazide
CID 66371242
N-methyl-2-(piperazin-1-ylmethyl)benzamide
CID 82510273
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 112629323
2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
CID 104824232
2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 113350292
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide?
The IUPAC name of 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide (CID 65366363) is 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide?
The canonical SMILES for 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide is NNC(=O)c1ccccc1CN1CCCNC(=O)C1.
What is the InChIKey of 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide?
The InChIKey is CJXNNAAZQIXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-16-13(19)11-5-2-1-4-10(11)8-17-7-3-6-15-12(18)9-17/h1-2,4-5H,3,6-9,14H2,(H,15,18)(H,16,19).
What are the key properties of 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide?
2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide has a molecular weight of 262.31 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,4-diazepan-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 65366363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).