3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide

C15H23BrN4O — CID 102774778

IUPAC3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
SMILESCC1CN(Cc2ccc(C(=O)NN)cc2Br)CC(C)N1C
InChIInChI=1S/C15H23BrN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(21)18-17/h4-6,10-11H,7-9,17H2,1-3H3,(H,18,21)
InChIKeyAFICSMASZHKBDV-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.58
Rot. Bonds3

About 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide

3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 102774778) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID102774778
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
SMILESCC1CN(Cc2ccc(C(=O)NN)cc2Br)CC(C)N1C
InChIInChI=1S/C15H23BrN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(21)18-17/h4-6,10-11H,7-9,17H2,1-3H3,(H,18,21)
InChIKeyAFICSMASZHKBDV-UHFFFAOYSA-N
XLogP1.58
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
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

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CID 102774506
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
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3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
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3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
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3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 102774701
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
5-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]thiophene-2-carbohydrazide
CID 114540697
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
CID 102774867
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide (CID 102774778) is 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide is CC1CN(Cc2ccc(C(=O)NN)cc2Br)CC(C)N1C.
What is the InChIKey of 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is AFICSMASZHKBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(21)18-17/h4-6,10-11H,7-9,17H2,1-3H3,(H,18,21).
What are the key properties of 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide?
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 355.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).