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

C19H31N3O7 — CID 19852961

IUPAC[4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C19H31N3O7/c1-12(5-8-29-22(26)27)19(25)21-7-6-20-10-16(23)11-28-17-9-13(2)18(24)15(4)14(17)3/h9,12,16,20,23-24H,5-8,10-11H2,1-4H3,(H,21,25)
InChIKeyGKVYBOODKYCBKQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.00
Rot. Bonds13

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

[4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate (PubChem CID 19852961) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate
PubChem CID19852961
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name[4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate
SMILESCc1cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C19H31N3O7/c1-12(5-8-29-22(26)27)19(25)21-7-6-20-10-16(23)11-28-17-9-13(2)18(24)15(4)14(17)3/h9,12,16,20,23-24H,5-8,10-11H2,1-4H3,(H,21,25)
InChIKeyGKVYBOODKYCBKQ-UHFFFAOYSA-N
XLogP1.00
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate?
The IUPAC name of [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate (CID 19852961) is [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate?
The canonical SMILES for [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate is Cc1cc(OCC(O)CNCCNC(=O)C(C)CCO[N+](=O)[O-])c(C)c(C)c1O.
What is the InChIKey of [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate?
The InChIKey is GKVYBOODKYCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-12(5-8-29-22(26)27)19(25)21-7-6-20-10-16(23)11-28-17-9-13(2)18(24)15(4)14(17)3/h9,12,16,20,23-24H,5-8,10-11H2,1-4H3,(H,21,25).
What are the key properties of [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate?
[4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate has a molecular weight of 413.47 g/mol, XLogP of 1.00, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-3-methyl-4-oxobutyl] nitrate is sourced from PubChem (CID 19852961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).