2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

C18H19N3O4 — CID 72853099

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(23)17(13-4-5-14-15(11-13)25-12-24-14)21-9-7-20(8-10-21)16-3-1-2-6-19-16/h1-6,11,17H,7-10,12H2,(H,22,23)
InChIKeyLHLHHLDCZIEHLT-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.76
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 72853099) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
PubChem CID72853099
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(23)17(13-4-5-14-15(11-13)25-12-24-14)21-9-7-20(8-10-21)16-3-1-2-6-19-16/h1-6,11,17H,7-10,12H2,(H,22,23)
InChIKeyLHLHHLDCZIEHLT-UHFFFAOYSA-N
XLogP1.76
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 97186949
N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 117086871
3-methoxy-2-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
CID 103224487
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112894
2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78738418
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110297520
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (CID 72853099) is 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is O=C(O)C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is LHLHHLDCZIEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(23)17(13-4-5-14-15(11-13)25-12-24-14)21-9-7-20(8-10-21)16-3-1-2-6-19-16/h1-6,11,17H,7-10,12H2,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 341.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 72853099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).