[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate

C24H39N3O7 — CID 88621462

IUPAC[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
SMILESCc1cc(OCC(O)CNC(C)(C)CNC(=O)CC2CCCCC2O[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C24H39N3O7/c1-15-10-21(16(2)17(3)23(15)30)33-13-19(28)12-26-24(4,5)14-25-22(29)11-18-8-6-7-9-20(18)34-27(31)32/h10,18-20,26,28,30H,6-9,11-14H2,1-5H3,(H,25,29)
InChIKeyMTILPVQDBKTWTM-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.70
Rot. Bonds12

About [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate

[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate (PubChem CID 88621462) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
PubChem CID88621462
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC Name[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
SMILESCc1cc(OCC(O)CNC(C)(C)CNC(=O)CC2CCCCC2O[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C24H39N3O7/c1-15-10-21(16(2)17(3)23(15)30)33-13-19(28)12-26-24(4,5)14-25-22(29)11-18-8-6-7-9-20(18)34-27(31)32/h10,18-20,26,28,30H,6-9,11-14H2,1-5H3,(H,25,29)
InChIKeyMTILPVQDBKTWTM-UHFFFAOYSA-N
XLogP2.70
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.70
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The IUPAC name of [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate (CID 88621462) is [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate.
What is the SMILES notation for [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The canonical SMILES for [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate is Cc1cc(OCC(O)CNC(C)(C)CNC(=O)CC2CCCCC2O[N+](=O)[O-])c(C)c(C)c1O.
What is the InChIKey of [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The InChIKey is MTILPVQDBKTWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O7/c1-15-10-21(16(2)17(3)23(15)30)33-13-19(28)12-26-24(4,5)14-25-22(29)11-18-8-6-7-9-20(18)34-27(31)32/h10,18-20,26,28,30H,6-9,11-14H2,1-5H3,(H,25,29).
What are the key properties of [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
[2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate has a molecular weight of 481.59 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate is sourced from PubChem (CID 88621462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).