[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate

C20H31N3O6 — CID 70381503

IUPAC[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-]
InChIInChI=1S/C20H31N3O6/c1-5-8-16-9-6-7-10-18(16)28-13-17(24)12-22-20(3,4)14-21-19(25)11-15(2)29-23(26)27/h5-7,9-10,15,17,22,24H,1,8,11-14H2,2-4H3,(H,21,25)
InChIKeyLKRWUTWBDHUDMM-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.63
Rot. Bonds14

About [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate

[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate (PubChem CID 70381503) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate.

Molecular Properties

Compound Name[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
PubChem CID70381503
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-]
InChIInChI=1S/C20H31N3O6/c1-5-8-16-9-6-7-10-18(16)28-13-17(24)12-22-20(3,4)14-21-19(25)11-15(2)29-23(26)27/h5-7,9-10,15,17,22,24H,1,8,11-14H2,2-4H3,(H,21,25)
InChIKeyLKRWUTWBDHUDMM-UHFFFAOYSA-N
XLogP1.63
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
CID 14210786
ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate
CID 70411860
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The IUPAC name of [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate (CID 70381503) is [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate.
What is the SMILES notation for [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The canonical SMILES for [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate is C=CCc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-].
What is the InChIKey of [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The InChIKey is LKRWUTWBDHUDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-5-8-16-9-6-7-10-18(16)28-13-17(24)12-22-20(3,4)14-21-19(25)11-15(2)29-23(26)27/h5-7,9-10,15,17,22,24H,1,8,11-14H2,2-4H3,(H,21,25).
What are the key properties of [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate has a molecular weight of 409.48 g/mol, XLogP of 1.63, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate is sourced from PubChem (CID 70381503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).