[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate

C22H33N3O6 — CID 14210786

IUPAC[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CC(=O)N1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C22H33N3O6/c1-4-7-17-8-5-6-9-20(17)30-16-18(26)15-23-22(2,3)14-21(27)24-12-10-19(11-13-24)31-25(28)29/h4-6,8-9,18-19,23,26H,1,7,10-16H2,2-3H3
InChIKeyNGJPREUZBKMKFD-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.11
Rot. Bonds12

About [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate

[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate (PubChem CID 14210786) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate.

Molecular Properties

Compound Name[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
PubChem CID14210786
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CC(=O)N1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C22H33N3O6/c1-4-7-17-8-5-6-9-20(17)30-16-18(26)15-23-22(2,3)14-21(27)24-12-10-19(11-13-24)31-25(28)29/h4-6,8-9,18-19,23,26H,1,7,10-16H2,2-3H3
InChIKeyNGJPREUZBKMKFD-UHFFFAOYSA-N
XLogP2.11
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate
CID 70411860
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
CID 14839763
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
cyclopentyl-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]azanium
CID 2142734
1-(4-aminopiperidin-1-yl)-2-methyl-2-(2-prop-2-enylphenoxy)propan-1-one
CID 92925332
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-(2,3-dihydroindol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959543

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate?
The IUPAC name of [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate (CID 14210786) is [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate.
What is the SMILES notation for [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate?
The canonical SMILES for [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate is C=CCc1ccccc1OCC(O)CNC(C)(C)CC(=O)N1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate?
The InChIKey is NGJPREUZBKMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-4-7-17-8-5-6-9-20(17)30-16-18(26)15-23-22(2,3)14-21(27)24-12-10-19(11-13-24)31-25(28)29/h4-6,8-9,18-19,23,26H,1,7,10-16H2,2-3H3.
What are the key properties of [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate?
[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate has a molecular weight of 435.52 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate is sourced from PubChem (CID 14210786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).