N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide

C20H17BrClN3O3 — CID 118001933

IUPACN-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide
SMILESCCN(C(=O)c1cc2c(NC(=O)CCl)cccc2[nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrClN3O3/c1-2-25(13-8-6-12(21)7-9-13)20(28)15-10-14-16(23-18(26)11-22)4-3-5-17(14)24-19(15)27/h3-10H,2,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJCBQKBBKDVQTPU-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.13
Rot. Bonds5

About N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide

N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 118001933) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide
PubChem CID118001933
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC NameN-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide
SMILESCCN(C(=O)c1cc2c(NC(=O)CCl)cccc2[nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrClN3O3/c1-2-25(13-8-6-12(21)7-9-13)20(28)15-10-14-16(23-18(26)11-22)4-3-5-17(14)24-19(15)27/h3-10H,2,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJCBQKBBKDVQTPU-UHFFFAOYSA-N
XLogP4.13
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide (CID 118001933) is N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide is CCN(C(=O)c1cc2c(NC(=O)CCl)cccc2[nH]c1=O)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is JCBQKBBKDVQTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c1-2-25(13-8-6-12(21)7-9-13)20(28)15-10-14-16(23-18(26)11-22)4-3-5-17(14)24-19(15)27/h3-10H,2,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide?
N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 462.73 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[(2-chloroacetyl)amino]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 118001933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).