3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C20H21ClN2O4 — CID 113127938

IUPAC3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1C
InChIInChI=1S/C20H21ClN2O4/c1-13-11-15(21)3-5-17(13)23(14(2)24)8-7-20(25)22-16-4-6-18-19(12-16)27-10-9-26-18/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyDQIJRFBRJXNFST-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.80
Rot. Bonds5

About 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 113127938) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID113127938
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1C
InChIInChI=1S/C20H21ClN2O4/c1-13-11-15(21)3-5-17(13)23(14(2)24)8-7-20(25)22-16-4-6-18-19(12-16)27-10-9-26-18/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyDQIJRFBRJXNFST-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-4-chloro-2-methylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113127886
3-(N-acetyl-4-chloro-2-methylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 113127945
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087
3-(N-acetyl-4-chloro-2-methylanilino)-N-(4-methoxyphenyl)propanamide
CID 113127915
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113128561
3-(N-acetyl-4-chloro-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 113127907
3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-(N-acetyl-2,4-dimethylanilino)-N-(3-chlorophenyl)propanamide
CID 113124224
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113135819
2-(N-acetyl-3,5-dichloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113179927
3-(N-acetyl-5-chloro-2-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113127759

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 113127938) is 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1C.
What is the InChIKey of 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is DQIJRFBRJXNFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-11-15(21)3-5-17(13)23(14(2)24)8-7-20(25)22-16-4-6-18-19(12-16)27-10-9-26-18/h3-6,11-12H,7-10H2,1-2H3,(H,22,25).
What are the key properties of 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 388.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 113127938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).