N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide

C22H24N2O3 — CID 26794050

IUPACN-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide
SMILESCC(C)(C)C[C@H](NC(=O)c1ccccc1)[C@@H](C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3/c1-22(2,3)12-18(24-21(25)15-7-5-4-6-8-15)17(13-23)16-9-10-19-20(11-16)27-14-26-19/h4-11,17-18H,12,14H2,1-3H3,(H,24,25)/t17-,18-/m0/s1
InChIKeySKYARZIGXUMASE-ROUUACIJSA-N
MW364.45 g/mol
LogP4.26
Rot. Bonds5

About N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide

N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide (PubChem CID 26794050) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide
PubChem CID26794050
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide
SMILESCC(C)(C)C[C@H](NC(=O)c1ccccc1)[C@@H](C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3/c1-22(2,3)12-18(24-21(25)15-7-5-4-6-8-15)17(13-23)16-9-10-19-20(11-16)27-14-26-19/h4-11,17-18H,12,14H2,1-3H3,(H,24,25)/t17-,18-/m0/s1
InChIKeySKYARZIGXUMASE-ROUUACIJSA-N
XLogP4.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide with MolForge

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Related Compounds

methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 52795717
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide?
The IUPAC name of N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide (CID 26794050) is N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide.
What is the SMILES notation for N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide?
The canonical SMILES for N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide is CC(C)(C)C[C@H](NC(=O)c1ccccc1)[C@@H](C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide?
The InChIKey is SKYARZIGXUMASE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)12-18(24-21(25)15-7-5-4-6-8-15)17(13-23)16-9-10-19-20(11-16)27-14-26-19/h4-11,17-18H,12,14H2,1-3H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide?
N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide has a molecular weight of 364.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(1,3-benzodioxol-5-yl)-1-cyano-4,4-dimethylpentan-2-yl]benzamide is sourced from PubChem (CID 26794050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).