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

C14H21BrN4O2 — CID 77065238

IUPAC2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESCOc1ccc(Br)c(CN2CCN(CC(N)=NO)CC2)c1
InChIInChI=1S/C14H21BrN4O2/c1-21-12-2-3-13(15)11(8-12)9-18-4-6-19(7-5-18)10-14(16)17-20/h2-3,8,20H,4-7,9-10H2,1H3,(H2,16,17)
InChIKeySHFNAZTXGVYEEL-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.32
Rot. Bonds5

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

2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 77065238) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID77065238
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESCOc1ccc(Br)c(CN2CCN(CC(N)=NO)CC2)c1
InChIInChI=1S/C14H21BrN4O2/c1-21-12-2-3-13(15)11(8-12)9-18-4-6-19(7-5-18)10-14(16)17-20/h2-3,8,20H,4-7,9-10H2,1H3,(H2,16,17)
InChIKeySHFNAZTXGVYEEL-UHFFFAOYSA-N
XLogP1.32
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161901
2-(2-bromo-5-methoxyphenyl)-N'-hydroxyethanimidamide
CID 65323662
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
7-[(2-bromo-5-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 65326366
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide (CID 77065238) is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide is COc1ccc(Br)c(CN2CCN(CC(N)=NO)CC2)c1.
What is the InChIKey of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is SHFNAZTXGVYEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-21-12-2-3-13(15)11(8-12)9-18-4-6-19(7-5-18)10-14(16)17-20/h2-3,8,20H,4-7,9-10H2,1H3,(H2,16,17).
What are the key properties of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide?
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 357.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77065238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).