ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate

C21H22N6O2 — CID 139233658

IUPACethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2cc(Nc3nc4ccccc4nc3C(C)C)ccc21
InChIInChI=1S/C21H22N6O2/c1-4-29-19(28)12-27-18-10-9-14(11-17(18)25-26-27)22-21-20(13(2)3)23-15-7-5-6-8-16(15)24-21/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyCRGNNRQWGZVKHZ-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate

ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate (PubChem CID 139233658) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate
PubChem CID139233658
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Nameethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2cc(Nc3nc4ccccc4nc3C(C)C)ccc21
InChIInChI=1S/C21H22N6O2/c1-4-29-19(28)12-27-18-10-9-14(11-17(18)25-26-27)22-21-20(13(2)3)23-15-7-5-6-8-16(15)24-21/h5-11,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyCRGNNRQWGZVKHZ-UHFFFAOYSA-N
XLogP3.80
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(5-methylbenzotriazol-1-yl)acetate
CID 71658803
ethyl 2-[5-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436204
ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436203
2-[5-[(3-propylquinoxalin-2-yl)amino]benzotriazol-1-yl]butanoic acid
CID 57359423
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436209
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 18205918
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate (CID 139233658) is ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate is CCOC(=O)Cn1nnc2cc(Nc3nc4ccccc4nc3C(C)C)ccc21.
What is the InChIKey of ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate?
The InChIKey is CRGNNRQWGZVKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-4-29-19(28)12-27-18-10-9-14(11-17(18)25-26-27)22-21-20(13(2)3)23-15-7-5-6-8-16(15)24-21/h5-11,13H,4,12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate?
ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate has a molecular weight of 390.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate is sourced from PubChem (CID 139233658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).