1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone

C17H22N2O3 — CID 129370589

IUPAC1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
SMILESC[C@@H](C1CC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N2O3/c1-12(13-2-3-13)18-6-8-19(9-7-18)17(20)14-4-5-15-16(10-14)22-11-21-15/h4-5,10,12-13H,2-3,6-9,11H2,1H3/t12-/m0/s1
InChIKeyWUWSERNUUMGYBM-LBPRGKRZSA-N
MW302.37 g/mol
LogP1.97
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone (PubChem CID 129370589) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
PubChem CID129370589
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
SMILESC[C@@H](C1CC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N2O3/c1-12(13-2-3-13)18-6-8-19(9-7-18)17(20)14-4-5-15-16(10-14)22-11-21-15/h4-5,10,12-13H,2-3,6-9,11H2,1H3/t12-/m0/s1
InChIKeyWUWSERNUUMGYBM-LBPRGKRZSA-N
XLogP1.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
1,3-benzodioxol-5-yl-[4-(3-propan-2-yloxycyclobutyl)piperazin-1-yl]methanone
CID 126816658
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone (CID 129370589) is 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone is C[C@@H](C1CC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone?
The InChIKey is WUWSERNUUMGYBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(13-2-3-13)18-6-8-19(9-7-18)17(20)14-4-5-15-16(10-14)22-11-21-15/h4-5,10,12-13H,2-3,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone has a molecular weight of 302.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129370589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).