1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one

C19H17BrN2O4 — CID 46155649

IUPAC1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O4/c1-12-18(23)22(15-5-6-16-17(10-15)26-11-25-16)8-7-21(12)19(24)13-3-2-4-14(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyAVYMTCMEFCNRBK-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.06
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one

1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one (PubChem CID 46155649) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
PubChem CID46155649
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O4/c1-12-18(23)22(15-5-6-16-17(10-15)26-11-25-16)8-7-21(12)19(24)13-3-2-4-14(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyAVYMTCMEFCNRBK-UHFFFAOYSA-N
XLogP3.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxole-5-carbonyl)-3-methyl-1-phenylpiperazin-2-one
CID 24716700
1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036109
(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
CID 93290677
(3R)-4-(3-bromobenzoyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322783
4-(1,3-benzodioxole-5-carbonyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
CID 46036244
(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93322496
1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one
CID 93114358
1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 24718836
1-(3-bromophenyl)-4-(cyclopropanecarbonyl)-3-methylpiperazin-2-one
CID 24715924
(3R)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 93292424
ethyl 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716088

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one (CID 46155649) is 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is AVYMTCMEFCNRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-12-18(23)22(15-5-6-16-17(10-15)26-11-25-16)8-7-21(12)19(24)13-3-2-4-14(20)9-13/h2-6,9-10,12H,7-8,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one?
1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 417.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46155649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).