N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide

C20H22N4O2 — CID 161393624

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cccc(-n3cnnc3C)c2C)C(=O)C1
InChIInChI=1S/C20H22N4O2/c1-12-8-13(2)17(19(25)9-12)10-21-20(26)16-6-5-7-18(14(16)3)24-11-22-23-15(24)4/h5-8,11H,9-10H2,1-4H3,(H,21,26)
InChIKeyVTHTVOXYYGRTEM-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.85
Rot. Bonds4

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 161393624) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide
PubChem CID161393624
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cccc(-n3cnnc3C)c2C)C(=O)C1
InChIInChI=1S/C20H22N4O2/c1-12-8-13(2)17(19(25)9-12)10-21-20(26)16-6-5-7-18(14(16)3)24-11-22-23-15(24)4/h5-8,11H,9-10H2,1-4H3,(H,21,26)
InChIKeyVTHTVOXYYGRTEM-UHFFFAOYSA-N
XLogP2.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
CID 148904479
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
CID 146777460
(2,6-difluorophenyl)-[2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488632
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 147382710
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 152920299
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 158972269
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
3-imidazo[4,5-b]pyridin-3-yl-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 46277358
5-(11-acetyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzamide
CID 157149315
N,2-dimethyl-3-pyrazol-1-ylbenzamide
CID 174583524
N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 167844314
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
CID 153173662

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide (CID 161393624) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide is CC1=CC(C)=C(CNC(=O)c2cccc(-n3cnnc3C)c2C)C(=O)C1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is VTHTVOXYYGRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-8-13(2)17(19(25)9-12)10-21-20(26)16-6-5-7-18(14(16)3)24-11-22-23-15(24)4/h5-8,11H,9-10H2,1-4H3,(H,21,26).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(3-methyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 161393624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).