3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one

C17H21BrN2O3 — CID 126785979

IUPAC3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2cc(Br)c3c(c2)OCCO3)CC(C)N1
InChIInChI=1S/C17H21BrN2O3/c1-11-9-20(10-12(2)19-11)16(21)4-3-13-7-14(18)17-15(8-13)22-5-6-23-17/h3-4,7-8,11-12,19H,5-6,9-10H2,1-2H3
InChIKeyWWELSYWHSPRNGP-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.44
Rot. Bonds2

About 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126785979) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126785979
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2cc(Br)c3c(c2)OCCO3)CC(C)N1
InChIInChI=1S/C17H21BrN2O3/c1-11-9-20(10-12(2)19-11)16(21)4-3-13-7-14(18)17-15(8-13)22-5-6-23-17/h3-4,7-8,11-12,19H,5-6,9-10H2,1-2H3
InChIKeyWWELSYWHSPRNGP-UHFFFAOYSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 126782966
1-(3-aminopyrrolidin-1-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 126794297
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 126772991
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126773903
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55520869

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one (CID 126785979) is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one is CC1CN(C(=O)C=Cc2cc(Br)c3c(c2)OCCO3)CC(C)N1.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is WWELSYWHSPRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-11-9-20(10-12(2)19-11)16(21)4-3-13-7-14(18)17-15(8-13)22-5-6-23-17/h3-4,7-8,11-12,19H,5-6,9-10H2,1-2H3.
What are the key properties of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 381.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126785979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).