3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane

C25H44N2O5 — CID 166167882

IUPAC3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane
SMILESCC.CCCCOc1cc(NCCOCCNC(=O)C(C)(C)CC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C23H38N2O5.C2H6/c1-6-7-10-30-20-14-18(21(26)27)13-19(15-20)24-8-11-29-12-9-25-22(28)23(4,5)16-17(2)3;1-2/h13-15,17,24H,6-12,16H2,1-5H3,(H,25,28)(H,26,27);1-2H3
InChIKeyJDYFROPUOKUFKZ-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.21
Rot. Bonds15

About 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane

3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane (PubChem CID 166167882) has the molecular formula C25H44N2O5 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane.

Molecular Properties

Compound Name3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane
PubChem CID166167882
Molecular FormulaC25H44N2O5
Molecular Weight452.64 g/mol
Exact Mass452.33
IUPAC Name3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane
SMILESCC.CCCCOc1cc(NCCOCCNC(=O)C(C)(C)CC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C23H38N2O5.C2H6/c1-6-7-10-30-20-14-18(21(26)27)13-19(15-20)24-8-11-29-12-9-25-22(28)23(4,5)16-17(2)3;1-2/h13-15,17,24H,6-12,16H2,1-5H3,(H,25,28)(H,26,27);1-2H3
InChIKeyJDYFROPUOKUFKZ-UHFFFAOYSA-N
XLogP5.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167809
3-butoxy-5-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid
CID 170576674
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
3-N-(2-butoxyethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739389
2,2,4-trimethyl-N-[3-(methylamino)propyl]pentanamide;hydrochloride
CID 119431228
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
3-bromo-5-(pentylamino)benzoic acid
CID 102822403

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane?
The IUPAC name of 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane (CID 166167882) is 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane.
What is the SMILES notation for 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane?
The canonical SMILES for 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane is CC.CCCCOc1cc(NCCOCCNC(=O)C(C)(C)CC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane?
The InChIKey is JDYFROPUOKUFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5.C2H6/c1-6-7-10-30-20-14-18(21(26)27)13-19(15-20)24-8-11-29-12-9-25-22(28)23(4,5)16-17(2)3;1-2/h13-15,17,24H,6-12,16H2,1-5H3,(H,25,28)(H,26,27);1-2H3.
What are the key properties of 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane?
3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane has a molecular weight of 452.64 g/mol, XLogP of 5.21, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane is sourced from PubChem (CID 166167882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).