2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate

C16H24ClN3O7 — CID 19853047

IUPAC2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
SMILESCc1ccc(Cl)c(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c1
InChIInChI=1S/C16H24ClN3O7/c1-12-2-3-14(17)15(8-12)26-10-13(21)9-18-4-5-19-16(22)11-25-6-7-27-20(23)24/h2-3,8,13,18,21H,4-7,9-11H2,1H3,(H,19,22)
InChIKeyMGGPMGRUUBXYMS-UHFFFAOYSA-N
MW405.84 g/mol
LogP0.32
Rot. Bonds14

About 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate

2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate (PubChem CID 19853047) has the molecular formula C16H24ClN3O7 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
PubChem CID19853047
Molecular FormulaC16H24ClN3O7
Molecular Weight405.84 g/mol
Exact Mass405.13
IUPAC Name2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
SMILESCc1ccc(Cl)c(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c1
InChIInChI=1S/C16H24ClN3O7/c1-12-2-3-14(17)15(8-12)26-10-13(21)9-18-4-5-19-16(22)11-25-6-7-27-20(23)24/h2-3,8,13,18,21H,4-7,9-11H2,1H3,(H,19,22)
InChIKeyMGGPMGRUUBXYMS-UHFFFAOYSA-N
XLogP0.32
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
CID 88621705
[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 154361050
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
2-(2-chloro-5-methylphenoxy)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103771426
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551
[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate
CID 19852930
2-(2-chloro-5-methylphenoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726337
2-(2-chloro-5-methylphenoxy)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 18160697
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
2-(2-chloro-5-methylphenoxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2677051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The IUPAC name of 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate (CID 19853047) is 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate.
What is the SMILES notation for 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The canonical SMILES for 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate is Cc1ccc(Cl)c(OCC(O)CNCCNC(=O)COCCO[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The InChIKey is MGGPMGRUUBXYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O7/c1-12-2-3-14(17)15(8-12)26-10-13(21)9-18-4-5-19-16(22)11-25-6-7-27-20(23)24/h2-3,8,13,18,21H,4-7,9-11H2,1H3,(H,19,22).
What are the key properties of 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate has a molecular weight of 405.84 g/mol, XLogP of 0.32, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate is sourced from PubChem (CID 19853047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).