2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C18H25N3O4 — CID 22593990

IUPAC2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)15(19)17(23)21-8-6-20(7-9-21)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10,15H,6-9,11,19H2,1-3H3
InChIKeyFFUMIESWYOUXIE-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.07
Rot. Bonds2

About 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 22593990) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID22593990
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)15(19)17(23)21-8-6-20(7-9-21)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10,15H,6-9,11,19H2,1-3H3
InChIKeyFFUMIESWYOUXIE-UHFFFAOYSA-N
XLogP1.07
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 108569973
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 22593990) is 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)C(N)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is FFUMIESWYOUXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)15(19)17(23)21-8-6-20(7-9-21)16(22)12-4-5-13-14(10-12)25-11-24-13/h4-5,10,15H,6-9,11,19H2,1-3H3.
What are the key properties of 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 347.42 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 22593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).