N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

C18H19BrN2O3 — CID 109042186

IUPACN-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-12-2-4-15(14(19)10-12)21-18(22)6-7-20-13-3-5-16-17(11-13)24-9-8-23-16/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)
InChIKeyZJADDMOFBDIQDI-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.97
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 109042186) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID109042186
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-12-2-4-15(14(19)10-12)21-18(22)6-7-20-13-3-5-16-17(11-13)24-9-8-23-16/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)
InChIKeyZJADDMOFBDIQDI-UHFFFAOYSA-N
XLogP3.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.97
H-Bond Donors ≤ 52
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

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
3-(4-acetylanilino)-N-(2-bromo-4-methylphenyl)propanamide
CID 109041057
N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109040606
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355
3-(3-bromo-4-methylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 109035100
N-(2-bromo-4-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
CID 31380089
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042359
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
2-(2-bromo-4-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1363827
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 8849984

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 109042186) is N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is Cc1ccc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is ZJADDMOFBDIQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12-2-4-15(14(19)10-12)21-18(22)6-7-20-13-3-5-16-17(11-13)24-9-8-23-16/h2-5,10-11,20H,6-9H2,1H3,(H,21,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide has a molecular weight of 391.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 109042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).