3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane

C20H38N2O4 — CID 166167809

IUPAC3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
SMILESCC.CC.CCCCOc1cc(NCCOCCNC)cc(C(=O)O)c1
InChIInChI=1S/C16H26N2O4.2C2H6/c1-3-4-7-22-15-11-13(16(19)20)10-14(12-15)18-6-9-21-8-5-17-2;2*1-2/h10-12,17-18H,3-9H2,1-2H3,(H,19,20);2*1-2H3
InChIKeyRWSOBLQCSATXNL-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.26
Rot. Bonds12

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

3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane (PubChem CID 166167809) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane.

Molecular Properties

Compound Name3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
PubChem CID166167809
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
SMILESCC.CC.CCCCOc1cc(NCCOCCNC)cc(C(=O)O)c1
InChIInChI=1S/C16H26N2O4.2C2H6/c1-3-4-7-22-15-11-13(16(19)20)10-14(12-15)18-6-9-21-8-5-17-2;2*1-2/h10-12,17-18H,3-9H2,1-2H3,(H,19,20);2*1-2H3
InChIKeyRWSOBLQCSATXNL-UHFFFAOYSA-N
XLogP4.26
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.26
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-[(2-hydroxyacetyl)amino]ethoxy]ethylamino]benzoic acid
CID 170576674
3-butoxy-5-[2-[2-(2,2,4-trimethylpentanoylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167882
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane?
The IUPAC name of 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane (CID 166167809) is 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane.
What is the SMILES notation for 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane?
The canonical SMILES for 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane is CC.CC.CCCCOc1cc(NCCOCCNC)cc(C(=O)O)c1.
What is the InChIKey of 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane?
The InChIKey is RWSOBLQCSATXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4.2C2H6/c1-3-4-7-22-15-11-13(16(19)20)10-14(12-15)18-6-9-21-8-5-17-2;2*1-2/h10-12,17-18H,3-9H2,1-2H3,(H,19,20);2*1-2H3.
What are the key properties of 3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane?
3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane has a molecular weight of 370.53 g/mol, XLogP of 4.26, 12 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-(methylamino)ethoxy]ethylamino]benzoic acid;ethane is sourced from PubChem (CID 166167809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).