[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate

C21H34N4O8 — CID 70399217

IUPAC[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
SMILESCNC(=O)COc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C21H34N4O8/c1-21(2,15-23-19(27)10-6-7-11-33-25(29)30)24-12-16(26)13-31-17-8-4-5-9-18(17)32-14-20(28)22-3/h4-5,8-9,16,24,26H,6-7,10-15H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyQYGAIDDYJSIWPK-UHFFFAOYSA-N
MW470.52 g/mol
LogP0.41
Rot. Bonds17

About [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate

[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate (PubChem CID 70399217) has the molecular formula C21H34N4O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
PubChem CID70399217
Molecular FormulaC21H34N4O8
Molecular Weight470.52 g/mol
Exact Mass470.24
IUPAC Name[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
SMILESCNC(=O)COc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-]
InChIInChI=1S/C21H34N4O8/c1-21(2,15-23-19(27)10-6-7-11-33-25(29)30)24-12-16(26)13-31-17-8-4-5-9-18(17)32-14-20(28)22-3/h4-5,8-9,16,24,26H,6-7,10-15H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyQYGAIDDYJSIWPK-UHFFFAOYSA-N
XLogP0.41
TPSA161.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
CID 70061901

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate (CID 70399217) is [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate is CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-].
What is the InChIKey of [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The InChIKey is QYGAIDDYJSIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O8/c1-21(2,15-23-19(27)10-6-7-11-33-25(29)30)24-12-16(26)13-31-17-8-4-5-9-18(17)32-14-20(28)22-3/h4-5,8-9,16,24,26H,6-7,10-15H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate has a molecular weight of 470.52 g/mol, XLogP of 0.41, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate is sourced from PubChem (CID 70399217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).