N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide

C18H16Cl2N2O4 — CID 113063804

IUPACN-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N(CCNC(=O)c1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(17-13(19)3-2-4-14(17)20)8-7-21-18(24)12-5-6-15-16(9-12)26-10-25-15/h2-6,9H,7-8,10H2,1H3,(H,21,24)
InChIKeyIRMPXPMHCWOZGK-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.51
Rot. Bonds5

About N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113063804) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113063804
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC NameN-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N(CCNC(=O)c1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)22(17-13(19)3-2-4-14(17)20)8-7-21-18(24)12-5-6-15-16(9-12)26-10-25-15/h2-6,9H,7-8,10H2,1H3,(H,21,24)
InChIKeyIRMPXPMHCWOZGK-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-4-methylbenzamide
CID 113062950
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-(N-ethyl-2-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46478529
N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113055037
N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108541794
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-methylbenzamide
CID 113062948
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113062967
N-[2-(N-acetyl-2,3-dichloroanilino)ethyl]benzamide
CID 113063841

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 113063804) is N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide is CC(=O)N(CCNC(=O)c1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IRMPXPMHCWOZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-11(23)22(17-13(19)3-2-4-14(17)20)8-7-21-18(24)12-5-6-15-16(9-12)26-10-25-15/h2-6,9H,7-8,10H2,1H3,(H,21,24).
What are the key properties of N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113063804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).