N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

C20H21NO4 — CID 11782753

IUPACN-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(C(=O)C(C)(C)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO4/c1-12-7-13(2)9-15(8-12)18(22)20(3,4)21-19(23)14-5-6-16-17(10-14)25-11-24-16/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyAWNHPILJUIDWJX-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11782753) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID11782753
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(C(=O)C(C)(C)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO4/c1-12-7-13(2)9-15(8-12)18(22)20(3,4)21-19(23)14-5-6-16-17(10-14)25-11-24-16/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyAWNHPILJUIDWJX-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10022411
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 17436088
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 11782753) is N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)cc(C(=O)C(C)(C)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AWNHPILJUIDWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-7-13(2)9-15(8-12)18(22)20(3,4)21-19(23)14-5-6-16-17(10-14)25-11-24-16/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11782753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).