[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C20H22N4O4 — CID 7806112

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NCCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H22N4O4/c1-3-24-18-9-6-15(12-17(18)22-23-24)20(26)28-13-19(25)21-11-10-14-4-7-16(27-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)
InChIKeyZNBJMPQVPPUNAU-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.98
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806112) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806112
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NCCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H22N4O4/c1-3-24-18-9-6-15(12-17(18)22-23-24)20(26)28-13-19(25)21-11-10-14-4-7-16(27-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)
InChIKeyZNBJMPQVPPUNAU-UHFFFAOYSA-N
XLogP1.98
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806153
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612523
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806112) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)NCCc3ccc(OC)cc3)ccc21.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is ZNBJMPQVPPUNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-24-18-9-6-15(12-17(18)22-23-24)20(26)28-13-19(25)21-11-10-14-4-7-16(27-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).