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

C21H35N3O7 — CID 88621475

IUPAC[5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate
SMILESCc1cc(OCC(O)CNC(C)(C)CNC(=O)CCC(C)O[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C21H35N3O7/c1-13-9-18(15(3)16(4)20(13)27)30-11-17(25)10-23-21(5,6)12-22-19(26)8-7-14(2)31-24(28)29/h9,14,17,23,25,27H,7-8,10-12H2,1-6H3,(H,22,26)
InChIKeyJXACAKBZFXVXMM-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.92
Rot. Bonds13

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

[5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate (PubChem CID 88621475) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate.

Molecular Properties

Compound Name[5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate
PubChem CID88621475
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name[5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate
SMILESCc1cc(OCC(O)CNC(C)(C)CNC(=O)CCC(C)O[N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C21H35N3O7/c1-13-9-18(15(3)16(4)20(13)27)30-11-17(25)10-23-21(5,6)12-22-19(26)8-7-14(2)31-24(28)29/h9,14,17,23,25,27H,7-8,10-12H2,1-6H3,(H,22,26)
InChIKeyJXACAKBZFXVXMM-UHFFFAOYSA-N
XLogP1.92
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.92
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'}

Analyze [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate?
The IUPAC name of [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate (CID 88621475) is [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate.
What is the SMILES notation for [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate?
The canonical SMILES for [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate is Cc1cc(OCC(O)CNC(C)(C)CNC(=O)CCC(C)O[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]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate?
The InChIKey is JXACAKBZFXVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-13-9-18(15(3)16(4)20(13)27)30-11-17(25)10-23-21(5,6)12-22-19(26)8-7-14(2)31-24(28)29/h9,14,17,23,25,27H,7-8,10-12H2,1-6H3,(H,22,26).
What are the key properties of [5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate?
[5-[[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate has a molecular weight of 441.53 g/mol, XLogP of 1.92, 13 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]-2-methylpropyl]amino]-5-oxopentan-2-yl] nitrate is sourced from PubChem (CID 88621475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).