N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C25H29N5O3 — CID 78873041

IUPACN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)N(CC(=O)Nc3cccc(C)c3C)CC3CCCO3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-9-11-20(12-10-17)30-15-23(27-28-30)25(32)29(14-21-7-5-13-33-21)16-24(31)26-22-8-4-6-18(2)19(22)3/h4,6,8-12,15,21H,5,7,13-14,16H2,1-3H3,(H,26,31)
InChIKeyXWNKWBOENKOGSK-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.45
Rot. Bonds7

About N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 78873041) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID78873041
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)N(CC(=O)Nc3cccc(C)c3C)CC3CCCO3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-17-9-11-20(12-10-17)30-15-23(27-28-30)25(32)29(14-21-7-5-13-33-21)16-24(31)26-22-8-4-6-18(2)19(22)3/h4,6,8-12,15,21H,5,7,13-14,16H2,1-3H3,(H,26,31)
InChIKeyXWNKWBOENKOGSK-UHFFFAOYSA-N
XLogP3.45
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 8001195
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55331652
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 41306981
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
1-cyclopentyl-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55358498
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 86911150

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 78873041) is N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)N(CC(=O)Nc3cccc(C)c3C)CC3CCCO3)nn2)cc1.
What is the InChIKey of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is XWNKWBOENKOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-9-11-20(12-10-17)30-15-23(27-28-30)25(32)29(14-21-7-5-13-33-21)16-24(31)26-22-8-4-6-18(2)19(22)3/h4,6,8-12,15,21H,5,7,13-14,16H2,1-3H3,(H,26,31).
What are the key properties of N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 78873041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).