4-methoxy-2-(4-methylazepan-1-yl)benzoic acid

C15H21NO3 — CID 81309603

IUPAC4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCCC(C)CC2)c1
InChIInChI=1S/C15H21NO3/c1-11-4-3-8-16(9-7-11)14-10-12(19-2)5-6-13(14)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyUGLCQYZXDKLRQL-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.02
Rot. Bonds3

About 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid

4-methoxy-2-(4-methylazepan-1-yl)benzoic acid (PubChem CID 81309603) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
PubChem CID81309603
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCCC(C)CC2)c1
InChIInChI=1S/C15H21NO3/c1-11-4-3-8-16(9-7-11)14-10-12(19-2)5-6-13(14)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyUGLCQYZXDKLRQL-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
(2-amino-4-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 115413263
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180
4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 81302118
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
CID 81300541
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586
4-methoxy-2-(2-oxopiperidin-1-yl)benzoic acid
CID 115411662
5-methoxy-2-(4-methyl-2,6-dioxopiperidin-1-yl)benzoic acid
CID 115411273
2-[1-(2-carbamothioyl-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 81298280

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid?
The IUPAC name of 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid (CID 81309603) is 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid?
The canonical SMILES for 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid is COc1ccc(C(=O)O)c(N2CCCC(C)CC2)c1.
What is the InChIKey of 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid?
The InChIKey is UGLCQYZXDKLRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-4-3-8-16(9-7-11)14-10-12(19-2)5-6-13(14)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid?
4-methoxy-2-(4-methylazepan-1-yl)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methylazepan-1-yl)benzoic acid is sourced from PubChem (CID 81309603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).