4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid

C18H25NO3 — CID 120692021

IUPAC4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1(C)CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO3/c1-3-18(2)11-4-12-19(13-18)16(20)10-7-14-5-8-15(9-6-14)17(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)
InChIKeyWYRCTCRSFMQPIS-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.36
Rot. Bonds5

About 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid

4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 120692021) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID120692021
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1(C)CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO3/c1-3-18(2)11-4-12-19(13-18)16(20)10-7-14-5-8-15(9-6-14)17(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)
InChIKeyWYRCTCRSFMQPIS-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
1-(3-ethyl-3-methylpiperidin-1-yl)propan-1-one
CID 127370172
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 119951631
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120803909
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid (CID 120692021) is 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid is CCC1(C)CCCN(C(=O)CCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is WYRCTCRSFMQPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-18(2)11-4-12-19(13-18)16(20)10-7-14-5-8-15(9-6-14)17(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120692021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).