ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate

C21H19ClN2O3 — CID 118174966

IUPACethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(NC(=O)c2cc(Cl)nc3ccccc23)c(C)c1
InChIInChI=1S/C21H19ClN2O3/c1-4-27-21(26)14-9-12(2)19(13(3)10-14)24-20(25)16-11-18(22)23-17-8-6-5-7-15(16)17/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyBODUJCBQYOZUMN-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.93
Rot. Bonds4

About ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate

ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate (PubChem CID 118174966) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate
PubChem CID118174966
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Nameethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(NC(=O)c2cc(Cl)nc3ccccc23)c(C)c1
InChIInChI=1S/C21H19ClN2O3/c1-4-27-21(26)14-9-12(2)19(13(3)10-14)24-20(25)16-11-18(22)23-17-8-6-5-7-15(16)17/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyBODUJCBQYOZUMN-UHFFFAOYSA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate
CID 122506998
2-chloro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]quinoline-4-carboxamide
CID 18283329
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
2-chloro-N-(3,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 9011295
2-(2-chlorophenyl)-N-(2,6-dimethylphenyl)quinoline-4-carboxamide
CID 5128996
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)quinoline-4-carboxamide
CID 65486238
2-chloro-N-(1-hydroxybutan-2-yl)quinoline-4-carboxamide
CID 60655129
ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 22427756
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009892
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 13255244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate?
The IUPAC name of ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate (CID 118174966) is ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate.
What is the SMILES notation for ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate?
The canonical SMILES for ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate is CCOC(=O)c1cc(C)c(NC(=O)c2cc(Cl)nc3ccccc23)c(C)c1.
What is the InChIKey of ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate?
The InChIKey is BODUJCBQYOZUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-4-27-21(26)14-9-12(2)19(13(3)10-14)24-20(25)16-11-18(22)23-17-8-6-5-7-15(16)17/h5-11H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate?
ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate has a molecular weight of 382.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 118174966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).