[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

C23H27N5O3 — CID 46794220

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1)C(C)C
InChIInChI=1S/C23H27N5O3/c1-5-27(16(2)3)19-13-11-18(12-14-19)24-21(29)15-31-23(30)22-17(4)25-28(26-22)20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,24,29)
InChIKeyADYPSAKXWNSMSE-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.61
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 46794220) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID46794220
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1)C(C)C
InChIInChI=1S/C23H27N5O3/c1-5-27(16(2)3)19-13-11-18(12-14-19)24-21(29)15-31-23(30)22-17(4)25-28(26-22)20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,24,29)
InChIKeyADYPSAKXWNSMSE-UHFFFAOYSA-N
XLogP3.61
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 16539849
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535814
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 46558813
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 38366075
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 38299389
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23740560

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate (CID 46794220) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)nc2C)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is ADYPSAKXWNSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-5-27(16(2)3)19-13-11-18(12-14-19)24-21(29)15-31-23(30)22-17(4)25-28(26-22)20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,24,29).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 46794220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).