1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine

C18H21N3O2 — CID 5224367

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine
SMILESc1ccc(CC(c2ccc3c(c2)OCO3)N2CCNCC2)nc1
InChIInChI=1S/C18H21N3O2/c1-2-6-20-15(3-1)12-16(21-9-7-19-8-10-21)14-4-5-17-18(11-14)23-13-22-17/h1-6,11,16,19H,7-10,12-13H2
InChIKeyWKMYZLOMJCQYMW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.00
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine

1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine (PubChem CID 5224367) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine
PubChem CID5224367
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine
SMILESc1ccc(CC(c2ccc3c(c2)OCO3)N2CCNCC2)nc1
InChIInChI=1S/C18H21N3O2/c1-2-6-20-15(3-1)12-16(21-9-7-19-8-10-21)14-4-5-17-18(11-14)23-13-22-17/h1-6,11,16,19H,7-10,12-13H2
InChIKeyWKMYZLOMJCQYMW-UHFFFAOYSA-N
XLogP2.00
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171297096
1-[2-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 4040392
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171284492
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethyl]piperazine
CID 171297111
1-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171297110
1-[1-(5-ethylthiophen-2-yl)-2-pyridin-2-ylethyl]piperazine
CID 4642854
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperazine
CID 28798830
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4,4-trifluorobutyl]piperazine
CID 171170564
1-[1-(3-methyl-4-pyridinyl)-2-pyridin-2-ylethyl]piperazine
CID 3509612
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentyl]piperazine
CID 171310993
1-[1-(2-methoxyphenyl)-2-pyridin-2-ylethyl]-1,4-diazepane
CID 3734748

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine (CID 5224367) is 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine is c1ccc(CC(c2ccc3c(c2)OCO3)N2CCNCC2)nc1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine?
The InChIKey is WKMYZLOMJCQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-6-20-15(3-1)12-16(21-9-7-19-8-10-21)14-4-5-17-18(11-14)23-13-22-17/h1-6,11,16,19H,7-10,12-13H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine?
1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine has a molecular weight of 311.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylethyl]piperazine is sourced from PubChem (CID 5224367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).