N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide

C22H26N2O4 — CID 55727905

IUPACN-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C22H26N2O4/c1-5-14(2)19(24-20(25)15-9-7-6-8-10-15)21(26)23-16-11-12-17-18(13-16)28-22(3,4)27-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyCEGKPUWPYZEPGB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.98
Rot. Bonds6

About N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide

N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 55727905) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID55727905
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C22H26N2O4/c1-5-14(2)19(24-20(25)15-9-7-6-8-10-15)21(26)23-16-11-12-17-18(13-16)28-22(3,4)27-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyCEGKPUWPYZEPGB-UHFFFAOYSA-N
XLogP3.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]benzamide
CID 39953572
3-[(2-benzamido-3-methylpentanoyl)amino]-N,N-diethylbenzamide
CID 24626096
N-[1-[3-(diethylaminomethyl)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55602409
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317
N-[(2S,3S)-3-methyl-1-oxo-1-[3-(trifluoromethyl)anilino]pentan-2-yl]benzamide
CID 9138725
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
N-[1-[3-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 46579081
N-[(2R,3S)-3-methyl-1-[4-(methylsulfamoyl)anilino]-1-oxopentan-2-yl]benzamide
CID 32552268
N-[3-methyl-1-oxo-1-[3-(trifluoromethoxy)anilino]pentan-2-yl]benzamide
CID 55550380
N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylpropanoylamino)anilino]pentan-2-yl]benzamide
CID 46468316
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 55727905) is N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is CEGKPUWPYZEPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-14(2)19(24-20(25)15-9-7-6-8-10-15)21(26)23-16-11-12-17-18(13-16)28-22(3,4)27-17/h6-14,19H,5H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 55727905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).