2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide

C19H21BrN2O3 — CID 30633364

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CNc1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-13(2)22(14-6-4-3-5-7-14)19(23)12-21-16-11-18-17(10-15(16)20)24-8-9-25-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3
InChIKeyPYWSCVZECITVMG-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.07
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 30633364) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
PubChem CID30633364
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CNc1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-13(2)22(14-6-4-3-5-7-14)19(23)12-21-16-11-18-17(10-15(16)20)24-8-9-25-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3
InChIKeyPYWSCVZECITVMG-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 33017501
2-(2,5-dichloroanilino)-N-phenyl-N-propan-2-ylacetamide
CID 2408074
2-[2-(morpholin-4-ylmethyl)anilino]-N-phenyl-N-propan-2-ylacetamide
CID 55918198
2-(4-chloro-2,5-dimethoxyanilino)-N-phenyl-N-propan-2-ylacetamide
CID 30573201
5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42921552
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
2-[[cyclopropyl(phenyl)methyl]amino]-N-phenyl-N-propan-2-ylacetamide
CID 112806598
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide (CID 30633364) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CNc1cc2c(cc1Br)OCCO2)c1ccccc1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is PYWSCVZECITVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13(2)22(14-6-4-3-5-7-14)19(23)12-21-16-11-18-17(10-15(16)20)24-8-9-25-18/h3-7,10-11,13,21H,8-9,12H2,1-2H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 405.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 30633364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).