3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide

C20H21ClN2O4 — CID 113128340

IUPAC3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12-8-13(2)20(16(21)9-12)23(14(3)24)7-6-19(25)22-15-4-5-17-18(10-15)27-11-26-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,25)
InChIKeyJWIURZYMSWSLNS-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.07
Rot. Bonds5

About 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide

3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 113128340) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID113128340
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12-8-13(2)20(16(21)9-12)23(14(3)24)7-6-19(25)22-15-4-5-17-18(10-15)27-11-26-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,25)
InChIKeyJWIURZYMSWSLNS-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-(N-acetyl-2,4,6-trimethylanilino)-N-(3,4-dichlorophenyl)propanamide
CID 113126107
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 113128327
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113127938
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113128561
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(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113132959

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide (CID 113128340) is 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide is CC(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1c(C)cc(C)cc1Cl.
What is the InChIKey of 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is JWIURZYMSWSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-8-13(2)20(16(21)9-12)23(14(3)24)7-6-19(25)22-15-4-5-17-18(10-15)27-11-26-17/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,25).
What are the key properties of 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 388.85 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 3-(N-acetyl-2-chloro-4,6-dimethylanilino)-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 113128340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).