[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C18H18N4O3 — CID 7806129

IUPAC[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C18H18N4O3/c1-2-22-16-9-8-14(10-15(16)20-21-22)18(24)25-12-17(23)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyZMWCHWBCWQEFTQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.92
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806129) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806129
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C18H18N4O3/c1-2-22-16-9-8-14(10-15(16)20-21-22)18(24)25-12-17(23)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyZMWCHWBCWQEFTQ-UHFFFAOYSA-N
XLogP1.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
[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
1-ethyl-N-[(3-phenoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 39021866
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805764
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805854
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 18292412
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805898

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806129) is [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)NCc3ccccc3)ccc21.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is ZMWCHWBCWQEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-22-16-9-8-14(10-15(16)20-21-22)18(24)25-12-17(23)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).