3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide

C18H16Cl2N2O4 — CID 113132955

IUPAC3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(13-3-5-16-17(9-13)26-10-25-16)7-6-18(24)21-12-2-4-14(19)15(20)8-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,24)
InChIKeyBHSSOLKWKHQMGX-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.10
Rot. Bonds5

About 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 113132955) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
PubChem CID113132955
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(13-3-5-16-17(9-13)26-10-25-16)7-6-18(24)21-12-2-4-14(19)15(20)8-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,24)
InChIKeyBHSSOLKWKHQMGX-UHFFFAOYSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113132959
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113132956
3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113128340
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-(N-acetyl-2,4,6-trimethylanilino)-N-(3,4-dichlorophenyl)propanamide
CID 113126107
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113128561

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide (CID 113132955) is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide?
The InChIKey is BHSSOLKWKHQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-11(23)22(13-3-5-16-17(9-13)26-10-25-16)7-6-18(24)21-12-2-4-14(19)15(20)8-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,24).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 395.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 113132955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).