[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate

C20H20N4O5 — CID 4849230

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C20H20N4O5/c1-20(2)18(27)23-14-5-3-4-6-15(14)24(20)16(25)11-29-17(26)12-7-9-13(10-8-12)22-19(21)28/h3-10H,11H2,1-2H3,(H,23,27)(H3,21,22,28)
InChIKeyPJFCHNWPYQKMKL-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.10
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 4849230) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID4849230
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C20H20N4O5/c1-20(2)18(27)23-14-5-3-4-6-15(14)24(20)16(25)11-29-17(26)12-7-9-13(10-8-12)22-19(21)28/h3-10H,11H2,1-2H3,(H,23,27)(H3,21,22,28)
InChIKeyPJFCHNWPYQKMKL-UHFFFAOYSA-N
XLogP2.10
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate with MolForge

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Related Compounds

[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
Methyl 4-[(morpholine-4-carbonyl)amino]benzoate
CID 645276
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonyl]amino}benzoate
CID 3726372
Ethyl 4-(morpholine-4-carboxamido)benzoate
CID 3410816
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
Ethyl 4-{[(4-cyclohexyl-1-piperazinyl)carbonyl]amino}benzoate
CID 1246768
Ethyl 4-{[4-(4-morpholinylmethyl)benzoyl]amino}benzoate
CID 1257531
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(diethylamino)benzoate
CID 2100528

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 4849230) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is PJFCHNWPYQKMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-20(2)18(27)23-14-5-3-4-6-15(14)24(20)16(25)11-29-17(26)12-7-9-13(10-8-12)22-19(21)28/h3-10H,11H2,1-2H3,(H,23,27)(H3,21,22,28).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 4849230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).