3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol

C28H43NO4 — CID 11525374

IUPAC3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol
SMILESCCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H43NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,26,29-32H,8-9,16-18H2,1-7H3
InChIKeyDMCUZJAZGBRFBJ-UHFFFAOYSA-N
MW457.66 g/mol
LogP4.96
Rot. Bonds11

About 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol

3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol (PubChem CID 11525374) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol
PubChem CID11525374
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol
SMILESCCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H43NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,26,29-32H,8-9,16-18H2,1-7H3
InChIKeyDMCUZJAZGBRFBJ-UHFFFAOYSA-N
XLogP4.96
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol?
The IUPAC name of 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol (CID 11525374) is 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol is CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol?
The InChIKey is DMCUZJAZGBRFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,26,29-32H,8-9,16-18H2,1-7H3.
What are the key properties of 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol?
3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol has a molecular weight of 457.66 g/mol, XLogP of 4.96, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]propane-1,2-diol is sourced from PubChem (CID 11525374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).