1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine

C17H24N2O2 — CID 171282219

IUPAC1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
SMILESc1cc2c(c([C@H](C3CCCC3)N3CCNCC3)c1)OCO2
InChIInChI=1S/C17H24N2O2/c1-2-5-13(4-1)16(19-10-8-18-9-11-19)14-6-3-7-15-17(14)21-12-20-15/h3,6-7,13,16,18H,1-2,4-5,8-12H2/t16-/m0/s1
InChIKeyPNXLRNHYAYNQOR-INIZCTEOSA-N
MW288.39 g/mol
LogP2.55
Rot. Bonds3

About 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine

1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine (PubChem CID 171282219) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
PubChem CID171282219
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
SMILESc1cc2c(c([C@H](C3CCCC3)N3CCNCC3)c1)OCO2
InChIInChI=1S/C17H24N2O2/c1-2-5-13(4-1)16(19-10-8-18-9-11-19)14-6-3-7-15-17(14)21-12-20-15/h3,6-7,13,16,18H,1-2,4-5,8-12H2/t16-/m0/s1
InChIKeyPNXLRNHYAYNQOR-INIZCTEOSA-N
XLogP2.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314
1-[(R)-cyclobutyl-(2,3-difluorophenyl)methyl]piperazine;hydrochloride
CID 171175923

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine?
The IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine (CID 171282219) is 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine is c1cc2c(c([C@H](C3CCCC3)N3CCNCC3)c1)OCO2.
What is the InChIKey of 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine?
The InChIKey is PNXLRNHYAYNQOR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-5-13(4-1)16(19-10-8-18-9-11-19)14-6-3-7-15-17(14)21-12-20-15/h3,6-7,13,16,18H,1-2,4-5,8-12H2/t16-/m0/s1.
What are the key properties of 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine?
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine has a molecular weight of 288.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine is sourced from PubChem (CID 171282219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).