[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C23H25N5O4 — CID 55640676

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C23H25N5O4/c1-3-27(4-2)22(30)18-10-12-19(13-11-18)24-21(29)16-32-23(31)20-15-28(26-25-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,24,29)
InChIKeyQIKYPFNTHZXMDA-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.60
Rot. Bonds9

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640676) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640676
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C23H25N5O4/c1-3-27(4-2)22(30)18-10-12-19(13-11-18)24-21(29)16-32-23(31)20-15-28(26-25-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,24,29)
InChIKeyQIKYPFNTHZXMDA-UHFFFAOYSA-N
XLogP2.60
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516548
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777347
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 7797485
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605170
1-N-(1-benzylpyrazol-4-yl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 166194202

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640676) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is QIKYPFNTHZXMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-3-27(4-2)22(30)18-10-12-19(13-11-18)24-21(29)16-32-23(31)20-15-28(26-25-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,24,29).
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).