[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C21H22N4O5 — CID 38860475

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O5/c1-29-16-8-6-15(7-9-16)10-12-22-19(26)14-30-20(27)11-13-25-21(28)17-4-2-3-5-18(17)23-24-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyRVCDSQCSWWZRMM-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.09
Rot. Bonds9

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38860475) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38860475
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O5/c1-29-16-8-6-15(7-9-16)10-12-22-19(26)14-30-20(27)11-13-25-21(28)17-4-2-3-5-18(17)23-24-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyRVCDSQCSWWZRMM-UHFFFAOYSA-N
XLogP1.09
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38864306
[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860820
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 26818935
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-[2-(4-methoxyphenyl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 35772302
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27796048
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442754
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38860475) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is COc1ccc(CCNC(=O)COC(=O)CCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is RVCDSQCSWWZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-29-16-8-6-15(7-9-16)10-12-22-19(26)14-30-20(27)11-13-25-21(28)17-4-2-3-5-18(17)23-24-25/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 410.43 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38860475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).