3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide

C21H24BrNO5 — CID 34763497

IUPAC3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-4-7-28-20-16(22)11-15(12-19(20)25-3)21(24)23(2)13-14-5-6-17-18(10-14)27-9-8-26-17/h5-6,10-12H,4,7-9,13H2,1-3H3
InChIKeyPZRBXUJODFKXDA-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.29
Rot. Bonds7

About 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide

3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide (PubChem CID 34763497) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
PubChem CID34763497
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-4-7-28-20-16(22)11-15(12-19(20)25-3)21(24)23(2)13-14-5-6-17-18(10-14)27-9-8-26-17/h5-6,10-12H,4,7-9,13H2,1-3H3
InChIKeyPZRBXUJODFKXDA-UHFFFAOYSA-N
XLogP4.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide with MolForge

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Related Compounds

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
CID 43010545
3-bromo-4-ethoxy-N-[(4-ethoxyphenyl)methyl]-5-methoxy-N-methylbenzamide
CID 34865376
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 17447067
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
3-bromo-5-methoxy-N-methyl-N-(2-phenoxyethyl)-4-propoxybenzamide
CID 55344036
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylthiophene-3-carboxamide
CID 60735731
3-chloro-5-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-propoxybenzamide
CID 26972977
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
3-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 34988962
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
CID 55695561
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide (CID 34763497) is 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide?
The InChIKey is PZRBXUJODFKXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-4-7-28-20-16(22)11-15(12-19(20)25-3)21(24)23(2)13-14-5-6-17-18(10-14)27-9-8-26-17/h5-6,10-12H,4,7-9,13H2,1-3H3.
What are the key properties of 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide?
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide has a molecular weight of 450.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide is sourced from PubChem (CID 34763497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).