3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide

C19H21BrN2O4 — CID 16576313

IUPAC3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide
SMILESCOc1ccc(N(CCC(N)=O)Cc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H21BrN2O4/c1-24-15-4-2-14(3-5-15)22(7-6-19(21)23)12-13-10-17-18(11-16(13)20)26-9-8-25-17/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyZWQDIDDQSPURCN-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.11
Rot. Bonds7

About 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide

3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide (PubChem CID 16576313) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide.

Molecular Properties

Compound Name3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide
PubChem CID16576313
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide
SMILESCOc1ccc(N(CCC(N)=O)Cc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H21BrN2O4/c1-24-15-4-2-14(3-5-15)22(7-6-19(21)23)12-13-10-17-18(11-16(13)20)26-9-8-25-17/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyZWQDIDDQSPURCN-UHFFFAOYSA-N
XLogP3.11
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide?
The IUPAC name of 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide (CID 16576313) is 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide.
What is the SMILES notation for 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide?
The canonical SMILES for 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide is COc1ccc(N(CCC(N)=O)Cc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide?
The InChIKey is ZWQDIDDQSPURCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-24-15-4-2-14(3-5-15)22(7-6-19(21)23)12-13-10-17-18(11-16(13)20)26-9-8-25-17/h2-5,10-11H,6-9,12H2,1H3,(H2,21,23).
What are the key properties of 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide?
3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide has a molecular weight of 421.29 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxyanilino]propanamide is sourced from PubChem (CID 16576313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).