4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid

C18H26N2O3 — CID 72876996

IUPAC4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
SMILESCCN(CC)CC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H26N2O3/c1-3-19(4-2)13-17(21)20-11-5-6-16(12-20)14-7-9-15(10-8-14)18(22)23/h7-10,16H,3-6,11-13H2,1-2H3,(H,22,23)
InChIKeyZUOYKZUVGOGANB-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.43
Rot. Bonds6

About 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid

4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72876996) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72876996
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
SMILESCCN(CC)CC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H26N2O3/c1-3-19(4-2)13-17(21)20-11-5-6-16(12-20)14-7-9-15(10-8-14)18(22)23/h7-10,16H,3-6,11-13H2,1-2H3,(H,22,23)
InChIKeyZUOYKZUVGOGANB-UHFFFAOYSA-N
XLogP2.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
CID 72850979
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
1-[3-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 159593562
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid (CID 72876996) is 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid is CCN(CC)CC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is ZUOYKZUVGOGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-19(4-2)13-17(21)20-11-5-6-16(12-20)14-7-9-15(10-8-14)18(22)23/h7-10,16H,3-6,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid?
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72876996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).