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

C18H29N3O7 — CID 70399450

IUPAC[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
SMILESCOc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-]
InChIInChI=1S/C18H29N3O7/c1-13(28-21(24)25)9-17(23)19-12-18(2,3)20-10-14(22)11-27-16-8-6-5-7-15(16)26-4/h5-8,13-14,20,22H,9-12H2,1-4H3,(H,19,23)
InChIKeyPOLKZKFKBLLTCK-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.91
Rot. Bonds13

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

[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate (PubChem CID 70399450) has the molecular formula C18H29N3O7 and a molecular weight of 399.44 g/mol. Its IUPAC name is [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate.

Molecular Properties

Compound Name[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
PubChem CID70399450
Molecular FormulaC18H29N3O7
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
SMILESCOc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-]
InChIInChI=1S/C18H29N3O7/c1-13(28-21(24)25)9-17(23)19-12-18(2,3)20-10-14(22)11-27-16-8-6-5-7-15(16)26-4/h5-8,13-14,20,22H,9-12H2,1-4H3,(H,19,23)
InChIKeyPOLKZKFKBLLTCK-UHFFFAOYSA-N
XLogP0.91
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride
CID 157492758
(2R)-1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 18646864
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 91518700
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
N-benzhydryl-2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N,2-dimethylpropanamide;hydrochloride
CID 67865663
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The IUPAC name of [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate (CID 70399450) is [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate.
What is the SMILES notation for [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The canonical SMILES for [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate is COc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC(C)O[N+](=O)[O-].
What is the InChIKey of [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
The InChIKey is POLKZKFKBLLTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7/c1-13(28-21(24)25)9-17(23)19-12-18(2,3)20-10-14(22)11-27-16-8-6-5-7-15(16)26-4/h5-8,13-14,20,22H,9-12H2,1-4H3,(H,19,23).
What are the key properties of [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate?
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate has a molecular weight of 399.44 g/mol, XLogP of 0.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate is sourced from PubChem (CID 70399450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).