3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride

C16H22ClN3O4 — CID 119703481

IUPAC3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-11(17)8-15(20)18-4-6-19(7-5-18)16(21)12-2-3-13-14(9-12)23-10-22-13;/h2-3,9,11H,4-8,10,17H2,1H3;1H
InChIKeyWQCXBTSLEISNEN-UHFFFAOYSA-N
MW355.82 g/mol
LogP0.86
Rot. Bonds3

About 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119703481) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119703481
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-11(17)8-15(20)18-4-6-19(7-5-18)16(21)12-2-3-13-14(9-12)23-10-22-13;/h2-3,9,11H,4-8,10,17H2,1H3;1H
InChIKeyWQCXBTSLEISNEN-UHFFFAOYSA-N
XLogP0.86
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
(3R)-3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571689
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119703462
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 119703481) is 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is WQCXBTSLEISNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.ClH/c1-11(17)8-15(20)18-4-6-19(7-5-18)16(21)12-2-3-13-14(9-12)23-10-22-13;/h2-3,9,11H,4-8,10,17H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 355.82 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119703481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).