2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

C15H23BrN4O — CID 77012166

IUPAC2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H23BrN4O/c1-15(2,14(17)18-21)20-9-7-19(8-10-20)11-12-5-3-4-6-13(12)16/h3-6,21H,7-11H2,1-2H3,(H2,17,18)
InChIKeyTWBCTUSIUHZSHV-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.09
Rot. Bonds4

About 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77012166) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77012166
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H23BrN4O/c1-15(2,14(17)18-21)20-9-7-19(8-10-20)11-12-5-3-4-6-13(12)16/h3-6,21H,7-11H2,1-2H3,(H2,17,18)
InChIKeyTWBCTUSIUHZSHV-UHFFFAOYSA-N
XLogP2.09
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 104797626
N'-hydroxy-2-methyl-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanimidamide
CID 115981994
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062969
4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid
CID 122127228
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide (CID 77012166) is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is CC(C)(C(N)=NO)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is TWBCTUSIUHZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-15(2,14(17)18-21)20-9-7-19(8-10-20)11-12-5-3-4-6-13(12)16/h3-6,21H,7-11H2,1-2H3,(H2,17,18).
What are the key properties of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide?
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 355.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77012166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).