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

C18H28N4O5 — CID 163616974

IUPACN-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide
SMILESCOc1cc(CN2CCN(C(=O)N3CCCC3)CC2)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C18H28N4O5/c1-26-16-11-14(15(22(24)25)12-17(16)27-2)13-19-7-9-21(10-8-19)18(23)20-5-3-4-6-20/h11-12,22,24H,3-10,13H2,1-2H3
InChIKeyHKUQNZTZDMBBBL-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.44
Rot. Bonds5

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

N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide (PubChem CID 163616974) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide
PubChem CID163616974
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC NameN-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide
SMILESCOc1cc(CN2CCN(C(=O)N3CCCC3)CC2)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C18H28N4O5/c1-26-16-11-14(15(22(24)25)12-17(16)27-2)13-19-7-9-21(10-8-19)18(23)20-5-3-4-6-20/h11-12,22,24H,3-10,13H2,1-2H3
InChIKeyHKUQNZTZDMBBBL-UHFFFAOYSA-N
XLogP0.44
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.44
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-(2-phenylethyl)piperazin-1-yl]methyl]benzeneamine oxide
CID 163800884
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
piperidin-1-yl-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone;hydrochloride
CID 163326491
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide (CID 163616974) is N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide is COc1cc(CN2CCN(C(=O)N3CCCC3)CC2)c([NH+]([O-])O)cc1OC.
What is the InChIKey of N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide?
The InChIKey is HKUQNZTZDMBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-26-16-11-14(15(22(24)25)12-17(16)27-2)13-19-7-9-21(10-8-19)18(23)20-5-3-4-6-20/h11-12,22,24H,3-10,13H2,1-2H3.
What are the key properties of N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide?
N-hydroxy-4,5-dimethoxy-2-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide has a molecular weight of 380.45 g/mol, XLogP of 0.44, 5 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-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163616974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).