[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C21H18N4O3 — CID 7806140

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C21H18N4O3/c1-2-25-19-10-8-16(12-18(19)23-24-25)21(27)28-13-20(26)22-17-9-7-14-5-3-4-6-15(14)11-17/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyQHMZMHMJGXMSQS-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.40
Rot. Bonds5

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

[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806140) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806140
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C21H18N4O3/c1-2-25-19-10-8-16(12-18(19)23-24-25)21(27)28-13-20(26)22-17-9-7-14-5-3-4-6-15(14)11-17/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyQHMZMHMJGXMSQS-UHFFFAOYSA-N
XLogP3.40
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805882
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7518959
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805764
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 18292412
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805854
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805725

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806140) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)Nc3ccc4ccccc4c3)ccc21.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is QHMZMHMJGXMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-2-25-19-10-8-16(12-18(19)23-24-25)21(27)28-13-20(26)22-17-9-7-14-5-3-4-6-15(14)11-17/h3-12H,2,13H2,1H3,(H,22,26).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).