N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide

C22H22N2O5 — CID 7205124

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIInChI=1S/C22H22N2O5/c1-22(2,3)11-18(25)24-19-14-6-4-5-7-15(14)29-20(19)21(26)23-13-8-9-16-17(10-13)28-12-27-16/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBNWFFXNDQFAQJZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.79
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide (PubChem CID 7205124) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
PubChem CID7205124
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIInChI=1S/C22H22N2O5/c1-22(2,3)11-18(25)24-19-14-6-4-5-7-15(14)29-20(19)21(26)23-13-8-9-16-17(10-13)28-12-27-16/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBNWFFXNDQFAQJZ-UHFFFAOYSA-N
XLogP4.79
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3-phenylpropanoylamino)-1-benzofuran-2-carboxamide
CID 16818279
N-(3,4-difluorophenyl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7501898
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-2-methyl-1-benzofuran-3-carboxamide
CID 110703196
3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 16814881
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551700
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2470869
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
3-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 18861335
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(4-methoxyphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7116970

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide (CID 7205124) is N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide is CC(C)(C)CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide?
The InChIKey is BNWFFXNDQFAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)11-18(25)24-19-14-6-4-5-7-15(14)29-20(19)21(26)23-13-8-9-16-17(10-13)28-12-27-16/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).