4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid

C17H25NO3 — CID 63074580

IUPAC4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1(C)CCN(CCCOc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2)8-11-18(12-9-17)10-3-13-21-15-6-4-14(5-7-15)16(19)20/h4-7H,3,8-13H2,1-2H3,(H,19,20)
InChIKeyOURPXRLZIOCDLL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.28
Rot. Bonds6

About 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid

4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid (PubChem CID 63074580) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
PubChem CID63074580
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1(C)CCN(CCCOc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2)8-11-18(12-9-17)10-3-13-21-15-6-4-14(5-7-15)16(19)20/h4-7H,3,8-13H2,1-2H3,(H,19,20)
InChIKeyOURPXRLZIOCDLL-UHFFFAOYSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]propoxy]benzoic acid
CID 135094667
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
CID 91828422
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid (CID 63074580) is 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid is CC1(C)CCN(CCCOc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The InChIKey is OURPXRLZIOCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2)8-11-18(12-9-17)10-3-13-21-15-6-4-14(5-7-15)16(19)20/h4-7H,3,8-13H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid?
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 63074580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).