N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide

C21H29N3O4 — CID 163800884

IUPACN-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide
SMILESCOc1cc(CN2CCN(CCc3ccccc3)CC2)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C21H29N3O4/c1-27-20-14-18(19(24(25)26)15-21(20)28-2)16-23-12-10-22(11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14-15,24-25H,8-13,16H2,1-2H3
InChIKeyNEVNQZZENGDJLB-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.47
Rot. Bonds8

About N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide

N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide (PubChem CID 163800884) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide
PubChem CID163800884
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide
SMILESCOc1cc(CN2CCN(CCc3ccccc3)CC2)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C21H29N3O4/c1-27-20-14-18(19(24(25)26)15-21(20)28-2)16-23-12-10-22(11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14-15,24-25H,8-13,16H2,1-2H3
InChIKeyNEVNQZZENGDJLB-UHFFFAOYSA-N
XLogP1.47
TPSA72.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide
CID 163616974
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide (CID 163800884) is N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide is COc1cc(CN2CCN(CCc3ccccc3)CC2)c([NH+]([O-])O)cc1OC.
What is the InChIKey of N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide?
The InChIKey is NEVNQZZENGDJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-27-20-14-18(19(24(25)26)15-21(20)28-2)16-23-12-10-22(11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14-15,24-25H,8-13,16H2,1-2H3.
What are the key properties of N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide?
N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide has a molecular weight of 387.48 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4,5-dimethoxy-2-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163800884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).