N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide

C19H21BrN2O3 — CID 31380089

IUPACN-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
SMILESCc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-13-3-5-16(15(20)9-13)21-19(23)12-22(2)11-14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeyCFSMQOPWEAFLOO-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.60
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide

N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide (PubChem CID 31380089) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
PubChem CID31380089
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
SMILESCc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-13-3-5-16(15(20)9-13)21-19(23)12-22(2)11-14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23)
InChIKeyCFSMQOPWEAFLOO-UHFFFAOYSA-N
XLogP3.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8746746
N-(2-bromo-4-methylphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 9054511
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 17400891
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 31379941
N-(2-bromo-4-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetamide
CID 2698320
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
N-(2-bromo-4-methylphenyl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 27204786
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 31379973
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 24565661
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 27218401

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide (CID 31380089) is N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide is Cc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?
The InChIKey is CFSMQOPWEAFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13-3-5-16(15(20)9-13)21-19(23)12-22(2)11-14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?
N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide has a molecular weight of 405.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide is sourced from PubChem (CID 31380089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).