3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid

C16H23NO3 — CID 63624650

IUPAC3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
SMILESCC1CCCN(CCOc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO3/c1-13-4-3-8-17(9-7-13)10-11-20-15-6-2-5-14(12-15)16(18)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,18,19)
InChIKeyLCGVQGWYHVIKRH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid

3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid (PubChem CID 63624650) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
PubChem CID63624650
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
SMILESCC1CCCN(CCOc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO3/c1-13-4-3-8-17(9-7-13)10-11-20-15-6-2-5-14(12-15)16(18)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,18,19)
InChIKeyLCGVQGWYHVIKRH-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]methanamine
CID 63623878
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 63623569
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid (CID 63624650) is 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid is CC1CCCN(CCOc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The InChIKey is LCGVQGWYHVIKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-4-3-8-17(9-7-13)10-11-20-15-6-2-5-14(12-15)16(18)19/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 63624650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).