4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide

C20H20N2O3 — CID 97082907

IUPAC4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N(C)[C@@H](C)CC#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-14(12-13-21)22(3)20(24)17-6-10-19(11-7-17)25-18-8-4-16(5-9-18)15(2)23/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyYEDQWONEGMZXFM-AWEZNQCLSA-N
MW336.39 g/mol
LogP4.06
Rot. Bonds6

About 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide

4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide (PubChem CID 97082907) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
PubChem CID97082907
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N(C)[C@@H](C)CC#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-14(12-13-21)22(3)20(24)17-6-10-19(11-7-17)25-18-8-4-16(5-9-18)15(2)23/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyYEDQWONEGMZXFM-AWEZNQCLSA-N
XLogP4.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
4-(3,4-difluorophenoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 109388608
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide (CID 97082907) is 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide is CC(=O)c1ccc(Oc2ccc(C(=O)N(C)[C@@H](C)CC#N)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
The InChIKey is YEDQWONEGMZXFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(12-13-21)22(3)20(24)17-6-10-19(11-7-17)25-18-8-4-16(5-9-18)15(2)23/h4-11,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide?
4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide has a molecular weight of 336.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 97082907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).