3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide

C26H26N2O3 — CID 143748109

IUPAC3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide
SMILESCC(C(N)=O)c1cccc(-c2ccccc2)c1.Cc1cc(=O)c1=O.Cc1ccncc1
InChIInChI=1S/C15H15NO.C6H7N.C5H4O2/c1-11(15(16)17)13-8-5-9-14(10-13)12-6-3-2-4-7-12;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h2-11H,1H3,(H2,16,17);2-5H,1H3;2H,1H3
InChIKeyTWNVIWBCTPLCHG-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.92
Rot. Bonds3

About 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide

3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide (PubChem CID 143748109) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide.

Molecular Properties

Compound Name3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide
PubChem CID143748109
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide
SMILESCC(C(N)=O)c1cccc(-c2ccccc2)c1.Cc1cc(=O)c1=O.Cc1ccncc1
InChIInChI=1S/C15H15NO.C6H7N.C5H4O2/c1-11(15(16)17)13-8-5-9-14(10-13)12-6-3-2-4-7-12;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h2-11H,1H3,(H2,16,17);2-5H,1H3;2H,1H3
InChIKeyTWNVIWBCTPLCHG-UHFFFAOYSA-N
XLogP3.92
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylcyclobut-3-ene-1,2-dione;(2S)-N-methyl-2-phenylpropanamide;4-methylpyridine
CID 143748150
2-[(1S)-1-phenylethyl]-4-pyridin-4-ylbenzamide
CID 140555965
methyl 2-amino-2-(3-pyridin-4-ylphenyl)acetate
CID 138987849
molecular hydrogen;(2S)-2-phenylpropanamide
CID 143947719
4-[[(1R)-1-phenylethyl]amino]-7-pyridin-4-ylcinnoline-3-carboxamide
CID 71061229
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
2-[4-(2-methylphenyl)phenyl]propanamide
CID 155097671
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338
(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine
CID 66511669
2-amino-1-[3-(4-methylphenyl)phenyl]ethanol
CID 82287999
2-[3-(pyridin-2-ylamino)phenyl]propanamide
CID 67198973

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide?
The IUPAC name of 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide (CID 143748109) is 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide.
What is the SMILES notation for 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide?
The canonical SMILES for 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide is CC(C(N)=O)c1cccc(-c2ccccc2)c1.Cc1cc(=O)c1=O.Cc1ccncc1.
What is the InChIKey of 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide?
The InChIKey is TWNVIWBCTPLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO.C6H7N.C5H4O2/c1-11(15(16)17)13-8-5-9-14(10-13)12-6-3-2-4-7-12;1-6-2-4-7-5-3-6;1-3-2-4(6)5(3)7/h2-11H,1H3,(H2,16,17);2-5H,1H3;2H,1H3.
What are the key properties of 3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide?
3-methylcyclobut-3-ene-1,2-dione;4-methylpyridine;2-(3-phenylphenyl)propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.92, 3 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;4-methylpyridine;2-(3-phenylphenyl)propanamide is sourced from PubChem (CID 143748109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).