[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate

C19H31N3O7 — CID 19853071

IUPAC[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C19H31N3O7/c1-13-10-17(14(2)15(3)19(13)25)28-12-16(23)11-20-7-8-21-18(24)6-4-5-9-29-22(26)27/h10,16,20,23,25H,4-9,11-12H2,1-3H3,(H,21,24)
InChIKeyXWEMXBFPFCIZIG-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.14
Rot. Bonds14

About [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate

[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate (PubChem CID 19853071) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
PubChem CID19853071
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C19H31N3O7/c1-13-10-17(14(2)15(3)19(13)25)28-12-16(23)11-20-7-8-21-18(24)6-4-5-9-29-22(26)27/h10,16,20,23,25H,4-9,11-12H2,1-3H3,(H,21,24)
InChIKeyXWEMXBFPFCIZIG-UHFFFAOYSA-N
XLogP1.14
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.14
H-Bond Donors ≤ 54
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

[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 154361050
[4-[2-hydroxy-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]ethylamino]propoxy]-2,3,6-trimethylphenyl] acetate
CID 88621705
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
CID 19852932
N-[2-hydroxy-3-(2-methylphenoxy)propyl]heptanamide
CID 84564095
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate (CID 19853071) is [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate is Cc1cc(OCC(O)CNCCNC(=O)CCCCO[N+](=O)[O-])c(C)c(C)c1O.
What is the InChIKey of [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate?
The InChIKey is XWEMXBFPFCIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-13-10-17(14(2)15(3)19(13)25)28-12-16(23)11-20-7-8-21-18(24)6-4-5-9-29-22(26)27/h10,16,20,23,25H,4-9,11-12H2,1-3H3,(H,21,24).
What are the key properties of [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate?
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate has a molecular weight of 413.47 g/mol, XLogP of 1.14, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate is sourced from PubChem (CID 19853071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).