2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide

C14H19BrN4O2 — CID 77064947

IUPAC2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESCc1ccc(Br)cc1C(=O)N1CCN(CC(N)=NO)CC1
InChIInChI=1S/C14H19BrN4O2/c1-10-2-3-11(15)8-12(10)14(20)19-6-4-18(5-7-19)9-13(16)17-21/h2-3,8,21H,4-7,9H2,1H3,(H2,16,17)
InChIKeyWBVPZQMANCGYAP-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.26
Rot. Bonds3

About 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide

2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 77064947) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID77064947
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESCc1ccc(Br)cc1C(=O)N1CCN(CC(N)=NO)CC1
InChIInChI=1S/C14H19BrN4O2/c1-10-2-3-11(15)8-12(10)14(20)19-6-4-18(5-7-19)9-13(16)17-21/h2-3,8,21H,4-7,9H2,1H3,(H2,16,17)
InChIKeyWBVPZQMANCGYAP-UHFFFAOYSA-N
XLogP1.26
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.26
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-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77012051
N'-hydroxy-2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]ethanimidamide
CID 107672471
2-[4-(2-bromo-4-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 107992491
2-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 106855786
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 65309805
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011992
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011940
2-[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 102802160
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
N'-hydroxy-2-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]ethanimidamide
CID 77072546
(2,5-dibromophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114371674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide (CID 77064947) is 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide is Cc1ccc(Br)cc1C(=O)N1CCN(CC(N)=NO)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is WBVPZQMANCGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-10-2-3-11(15)8-12(10)14(20)19-6-4-18(5-7-19)9-13(16)17-21/h2-3,8,21H,4-7,9H2,1H3,(H2,16,17).
What are the key properties of 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 355.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).