[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate

C23H37N3O8 — CID 88621546

IUPAC[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C23H37N3O8/c1-15-11-20(16(2)17(3)22(15)34-18(4)27)32-13-19(28)12-25-23(5,6)14-24-21(29)9-7-8-10-33-26(30)31/h11,19,25,28H,7-10,12-14H2,1-6H3,(H,24,29)
InChIKeySERSDGJAWSAJAB-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.14
Rot. Bonds15

About [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate

[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 88621546) has the molecular formula C23H37N3O8 and a molecular weight of 483.56 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID88621546
Molecular FormulaC23H37N3O8
Molecular Weight483.56 g/mol
Exact Mass483.26
IUPAC Name[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C23H37N3O8/c1-15-11-20(16(2)17(3)22(15)34-18(4)27)32-13-19(28)12-25-23(5,6)14-24-21(29)9-7-8-10-33-26(30)31/h11,19,25,28H,7-10,12-14H2,1-6H3,(H,24,29)
InChIKeySERSDGJAWSAJAB-UHFFFAOYSA-N
XLogP2.14
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate 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 [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 88621546) is [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)CCCCO[N+](=O)[O-])c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is SERSDGJAWSAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O8/c1-15-11-20(16(2)17(3)22(15)34-18(4)27)32-13-19(28)12-25-23(5,6)14-24-21(29)9-7-8-10-33-26(30)31/h11,19,25,28H,7-10,12-14H2,1-6H3,(H,24,29).
What are the key properties of [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 483.56 g/mol, XLogP of 2.14, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-[[2-methyl-1-(5-nitrooxypentanoylamino)propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 88621546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).