[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C24H25N3O4 — CID 2496587

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H25N3O4/c1-15-20(22(29)31-14-19(28)26-23(30)27-24(2,3)4)17-12-8-9-13-18(17)25-21(15)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H2,26,27,28,30)
InChIKeyHHTGRONFTVTCHF-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.99
Rot. Bonds4

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 2496587) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID2496587
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C24H25N3O4/c1-15-20(22(29)31-14-19(28)26-23(30)27-24(2,3)4)17-12-8-9-13-18(17)25-21(15)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H2,26,27,28,30)
InChIKeyHHTGRONFTVTCHF-UHFFFAOYSA-N
XLogP3.99
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532309
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532317
[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 7846055
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
[2-(2-methoxyethylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2096489
N-tert-butyl-3-methyl-2-phenylquinoline-4-carboxamide
CID 3639952
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2631739
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5024169

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 2496587) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is HHTGRONFTVTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-20(22(29)31-14-19(28)26-23(30)27-24(2,3)4)17-12-8-9-13-18(17)25-21(15)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H2,26,27,28,30).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2496587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).