3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine

C21H24N2O3 — CID 143748150

IUPAC3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine
SMILESCNC(=O)[C@@H](C)c1ccccc1.Cc1cc(=O)c1=O.Cc1ccncc1
InChIInChI=1S/C10H13NO.C6H7N.C5H4O2/c1-8(10(12)11-2)9-6-4-3-5-7-9;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h3-8H,1-2H3,(H,11,12);2-5H,1H3;2H,1H3/t8-;;/m0../s1
InChIKeyGHMVOHAXFDHDTD-JZGIKJSDSA-N
MW352.43 g/mol
LogP2.52
Rot. Bonds2

About 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine

3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine (PubChem CID 143748150) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine.

Molecular Properties

Compound Name3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine
PubChem CID143748150
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine
SMILESCNC(=O)[C@@H](C)c1ccccc1.Cc1cc(=O)c1=O.Cc1ccncc1
InChIInChI=1S/C10H13NO.C6H7N.C5H4O2/c1-8(10(12)11-2)9-6-4-3-5-7-9;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h3-8H,1-2H3,(H,11,12);2-5H,1H3;2H,1H3/t8-;;/m0../s1
InChIKeyGHMVOHAXFDHDTD-JZGIKJSDSA-N
XLogP2.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide
CID 143748109
(2S)-2-phenyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 71662588
(2R)-N-methyl-2-(2-methylphenyl)propanamide
CID 97305047
(2S)-2-phenyl-N-sulfanylpropanamide
CID 146642681
(2S)-2-(methylamino)-N-pyridin-4-ylpropanamide
CID 59361167
N-methyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 63866912
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660
1-methyl-3-[phenyl(pyridin-4-yl)methyl]urea;hydrochloride
CID 24847582
N-(3-amino-4-pyridinyl)-2-phenylpropanamide
CID 114028695
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315
(2R,3R)-N,N',2-trimethyl-3-phenylbutanediamide
CID 15177727

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine?
The IUPAC name of 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine (CID 143748150) is 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine.
What is the SMILES notation for 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine?
The canonical SMILES for 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine is CNC(=O)[C@@H](C)c1ccccc1.Cc1cc(=O)c1=O.Cc1ccncc1.
What is the InChIKey of 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine?
The InChIKey is GHMVOHAXFDHDTD-JZGIKJSDSA-N. The full InChI is InChI=1S/C10H13NO.C6H7N.C5H4O2/c1-8(10(12)11-2)9-6-4-3-5-7-9;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h3-8H,1-2H3,(H,11,12);2-5H,1H3;2H,1H3/t8-;;/m0../s1.
What are the key properties of 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine?
3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine has a molecular weight of 352.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine is sourced from PubChem (CID 143748150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).