3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide

C20H19N3O2 — CID 96551226

IUPAC3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
SMILESC[C@@H](CC#N)N(C)C(=O)c1cccc(COc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O2/c1-15(9-10-21)23(2)20(24)18-7-3-6-17(11-18)14-25-19-8-4-5-16(12-19)13-22/h3-8,11-12,15H,9,14H2,1-2H3/t15-/m0/s1
InChIKeyCIXULIMCDUBYLL-HNNXBMFYSA-N
MW333.39 g/mol
LogP3.51
Rot. Bonds6

About 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide

3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide (PubChem CID 96551226) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
PubChem CID96551226
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
SMILESC[C@@H](CC#N)N(C)C(=O)c1cccc(COc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O2/c1-15(9-10-21)23(2)20(24)18-7-3-6-17(11-18)14-25-19-8-4-5-16(12-19)13-22/h3-8,11-12,15H,9,14H2,1-2H3/t15-/m0/s1
InChIKeyCIXULIMCDUBYLL-HNNXBMFYSA-N
XLogP3.51
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-3-phenylmethoxybenzamide;hydrochloride
CID 119583865
3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86954216
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide (CID 96551226) is 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide is C[C@@H](CC#N)N(C)C(=O)c1cccc(COc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The InChIKey is CIXULIMCDUBYLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15(9-10-21)23(2)20(24)18-7-3-6-17(11-18)14-25-19-8-4-5-16(12-19)13-22/h3-8,11-12,15H,9,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide has a molecular weight of 333.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 96551226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).