[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C17H23N3O6 — CID 59407374

IUPAC[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6/c21-16-5-2-15(3-6-16)4-7-17(22)25-14-19-11-9-18(10-12-19)8-1-13-26-20(23)24/h2-7,21H,1,8-14H2/b7-4+
InChIKeyALFISPSDVUZEFE-QPJJXVBHSA-N
MW365.39 g/mol
LogP1.12
Rot. Bonds9

About [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 59407374) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID59407374
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6/c21-16-5-2-15(3-6-16)4-7-17(22)25-14-19-11-9-18(10-12-19)8-1-13-26-20(23)24/h2-7,21H,1,8-14H2/b7-4+
InChIKeyALFISPSDVUZEFE-QPJJXVBHSA-N
XLogP1.12
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407321
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
CID 69107285
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propyl nitrate
CID 10958423
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 59407374) is [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCN1CCN(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is ALFISPSDVUZEFE-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H23N3O6/c21-16-5-2-15(3-6-16)4-7-17(22)25-14-19-11-9-18(10-12-19)8-1-13-26-20(23)24/h2-7,21H,1,8-14H2/b7-4+.
What are the key properties of [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 59407374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).