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

C16H23NO3 — CID 63622429

IUPAC2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
SMILESCC1CCCN(CCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-13-5-4-9-17(10-8-13)11-12-20-15-7-3-2-6-14(15)16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)
InChIKeyQSAZLFWYEMALBF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.89
Rot. Bonds5

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

2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid (PubChem CID 63622429) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
PubChem CID63622429
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
SMILESCC1CCCN(CCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-13-5-4-9-17(10-8-13)11-12-20-15-7-3-2-6-14(15)16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19)
InChIKeyQSAZLFWYEMALBF-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

2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
CID 2922789
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394124
2-[2-[4-(cyclohexanecarbonylamino)piperidin-1-yl]ethoxy]benzoic acid
CID 126785814
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid (CID 63622429) is 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid is CC1CCCN(CCOc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
The InChIKey is QSAZLFWYEMALBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-5-4-9-17(10-8-13)11-12-20-15-7-3-2-6-14(15)16(18)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid?
2-[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 2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 63622429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).