3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid

C14H19NO3 — CID 117219368

IUPAC3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCCCC1
InChIInChI=1S/C14H19NO3/c1-18-13-9-11(14(16)17)5-6-12(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17)
InChIKeyWXKBNTHMYLLMLU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds4

About 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid

3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 117219368) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
PubChem CID117219368
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCCCC1
InChIInChI=1S/C14H19NO3/c1-18-13-9-11(14(16)17)5-6-12(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17)
InChIKeyWXKBNTHMYLLMLU-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
CID 155676599
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1343432
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid (CID 117219368) is 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid is COc1cc(C(=O)O)ccc1CN1CCCCC1.
What is the InChIKey of 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is WXKBNTHMYLLMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-13-9-11(14(16)17)5-6-12(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117219368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).