3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide

C21H22N2O2 — CID 18157963

IUPAC3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-14-8-4-5-9-17(14)15(2)22-20(24)12-13-23-16(3)18-10-6-7-11-19(18)21(23)25/h4-11,15H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyZWKMRVGNLUHACO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.69
Rot. Bonds5

About 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide

3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide (PubChem CID 18157963) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
PubChem CID18157963
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-14-8-4-5-9-17(14)15(2)22-20(24)12-13-23-16(3)18-10-6-7-11-19(18)21(23)25/h4-11,15H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyZWKMRVGNLUHACO-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18135714
N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 17435886
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8759838
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 18135694
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 51534434
propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
CID 16598611
5-hydroxy-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81380310
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
CID 112801132

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide (CID 18157963) is 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide is C=C1c2ccccc2C(=O)N1CCC(=O)NC(C)c1ccccc1C.
What is the InChIKey of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide?
The InChIKey is ZWKMRVGNLUHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-8-4-5-9-17(14)15(2)22-20(24)12-13-23-16(3)18-10-6-7-11-19(18)21(23)25/h4-11,15H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide?
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide has a molecular weight of 334.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 18157963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).