[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C23H26N4O4 — CID 8981056

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2nn(-c3ccc(C)cc3C)nc2C)cc1
InChIInChI=1S/C23H26N4O4/c1-14-6-11-20(15(2)12-14)27-25-16(3)21(26-27)23(29)31-17(4)22(28)24-13-18-7-9-19(30-5)10-8-18/h6-12,17H,13H2,1-5H3,(H,24,28)/t17-/m1/s1
InChIKeyKSGKKSDJGWPVBN-QGZVFWFLSA-N
MW422.49 g/mol
LogP3.06
Rot. Bonds7

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981056) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981056
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2nn(-c3ccc(C)cc3C)nc2C)cc1
InChIInChI=1S/C23H26N4O4/c1-14-6-11-20(15(2)12-14)27-25-16(3)21(26-27)23(29)31-17(4)22(28)24-13-18-7-9-19(30-5)10-8-18/h6-12,17H,13H2,1-5H3,(H,24,28)/t17-/m1/s1
InChIKeyKSGKKSDJGWPVBN-QGZVFWFLSA-N
XLogP3.06
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551
[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981188
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 42892656
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878223
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477368
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014119
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234737
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 40576521

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981056) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2nn(-c3ccc(C)cc3C)nc2C)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is KSGKKSDJGWPVBN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-6-11-20(15(2)12-14)27-25-16(3)21(26-27)23(29)31-17(4)22(28)24-13-18-7-9-19(30-5)10-8-18/h6-12,17H,13H2,1-5H3,(H,24,28)/t17-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).