3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide

C19H19ClN2O5 — CID 113128561

IUPAC3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCOc1ccc(Cl)cc1N(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C19H19ClN2O5/c1-12(23)22(15-9-13(20)3-5-16(15)25-2)8-7-19(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyIKQXYPPGPCRBDT-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.46
Rot. Bonds6

About 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide

3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 113128561) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID113128561
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCOc1ccc(Cl)cc1N(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C19H19ClN2O5/c1-12(23)22(15-9-13(20)3-5-16(15)25-2)8-7-19(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyIKQXYPPGPCRBDT-UHFFFAOYSA-N
XLogP3.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113127938
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113174167
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-(N-acetyl-2-methoxy-5-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113129632
2-(N-acetyl-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113173267
3-(N-acetyl-2-methoxyanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113128810
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113128529
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]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
3-(N-acetyl-5-chloro-2-methylanilino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 113127763

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide (CID 113128561) is 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide is COc1ccc(Cl)cc1N(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is IKQXYPPGPCRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(23)22(15-9-13(20)3-5-16(15)25-2)8-7-19(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide?
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 390.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 113128561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).