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

C20H29N3O3 — CID 97210569

IUPAC4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCCN1CCN(CC(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-21-10-12-22(13-11-21)15-19(24)23-9-3-4-18(14-23)16-5-7-17(8-6-16)20(25)26/h5-8,18H,2-4,9-15H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyXCIAGYBCWWQFBS-SFHVURJKSA-N
MW359.47 g/mol
LogP1.73
Rot. Bonds5

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

4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 97210569) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID97210569
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCCN1CCN(CC(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-21-10-12-22(13-11-21)15-19(24)23-9-3-4-18(14-23)16-5-7-17(8-6-16)20(25)26/h5-8,18H,2-4,9-15H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyXCIAGYBCWWQFBS-SFHVURJKSA-N
XLogP1.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
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-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
4-[(3R)-1-[2-(4-oxoquinolin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97194322
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid (CID 97210569) is 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid is CCN1CCN(CC(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)CC1.
What is the InChIKey of 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is XCIAGYBCWWQFBS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-21-10-12-22(13-11-21)15-19(24)23-9-3-4-18(14-23)16-5-7-17(8-6-16)20(25)26/h5-8,18H,2-4,9-15H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97210569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).