4-(azepan-1-ylmethyl)-3-bromobenzohydrazide

C14H20BrN3O — CID 102774488

IUPAC4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CN2CCCCCC2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c15-13-9-11(14(19)17-16)5-6-12(13)10-18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,16H2,(H,17,19)
InChIKeyZAPZKEGSMWWSMY-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.43
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide

4-(azepan-1-ylmethyl)-3-bromobenzohydrazide (PubChem CID 102774488) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
PubChem CID102774488
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CN2CCCCCC2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c15-13-9-11(14(19)17-16)5-6-12(13)10-18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,16H2,(H,17,19)
InChIKeyZAPZKEGSMWWSMY-UHFFFAOYSA-N
XLogP2.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
CID 23073586
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 102774701
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide
CID 102774711
3-bromo-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzohydrazide
CID 102774742
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
CID 102774702

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide?
The IUPAC name of 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide (CID 102774488) is 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide is NNC(=O)c1ccc(CN2CCCCCC2)c(Br)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide?
The InChIKey is ZAPZKEGSMWWSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c15-13-9-11(14(19)17-16)5-6-12(13)10-18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,16H2,(H,17,19).
What are the key properties of 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide?
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide has a molecular weight of 326.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-3-bromobenzohydrazide is sourced from PubChem (CID 102774488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).