tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate

C22H36N2O4 — CID 58024758

IUPACtert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
SMILESCN(CCO)CCCCCCCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O4/c1-22(2,3)28-21(27)18-11-13-19(14-12-18)23-20(26)10-8-6-5-7-9-15-24(4)16-17-25/h11-14,25H,5-10,15-17H2,1-4H3,(H,23,26)
InChIKeyPMUIDDQAQZRVBX-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.85
Rot. Bonds12

About tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate

tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate (PubChem CID 58024758) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
PubChem CID58024758
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Nametert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
SMILESCN(CCO)CCCCCCCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O4/c1-22(2,3)28-21(27)18-11-13-19(14-12-18)23-20(26)10-8-6-5-7-9-15-24(4)16-17-25/h11-14,25H,5-10,15-17H2,1-4H3,(H,23,26)
InChIKeyPMUIDDQAQZRVBX-UHFFFAOYSA-N
XLogP3.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]-N-phenylbutanamide
CID 142203180
4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid
CID 91585765
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
CID 166583715
tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514007
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate?
The IUPAC name of tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate (CID 58024758) is tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate?
The canonical SMILES for tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate is CN(CCO)CCCCCCCC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate?
The InChIKey is PMUIDDQAQZRVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-22(2,3)28-21(27)18-11-13-19(14-12-18)23-20(26)10-8-6-5-7-9-15-24(4)16-17-25/h11-14,25H,5-10,15-17H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate?
tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate has a molecular weight of 392.54 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate is sourced from PubChem (CID 58024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).