(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C20H21BrN2O4 — CID 87980417

IUPAC(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2
InChIInChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+
InChIKeyAJALKEWKNBZNGC-GXDHUFHOSA-N
MW433.30 g/mol
LogP3.73
Rot. Bonds5

About (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 87980417) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID87980417
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2
InChIInChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+
InChIKeyAJALKEWKNBZNGC-GXDHUFHOSA-N
XLogP3.73
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 42601463
[3-Amino-4-(dimethylamino)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 122182331
methyl 1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-quinoxaline-6-carboxylate
CID 168275861
(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 14256103
(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14763384
(E)-1-(4-piperazin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44433762
(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 60195331
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 33181520
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12074704
[2-[3-Amino-4-(dimethylamino)phenyl]-4-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone
CID 22491226
[2-[3-Amino-4-(dimethylamino)phenyl]cyclobutyl]-(3,4,5-trimethoxyphenyl)methanone
CID 22491292
[2-[3-Amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone
CID 22491318

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 87980417) is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2.
What is the InChIKey of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is AJALKEWKNBZNGC-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+.
What are the key properties of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 433.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 87980417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).