N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C20H19BrN4O4 — CID 60552253

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCC(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H19BrN4O4/c1-2-25-16-8-3-12(11-15(16)24-19(28)20(25)29)18(27)22-10-9-17(26)23-14-6-4-13(21)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyKHIXQRYDSQXZPQ-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.23
Rot. Bonds6

About N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 60552253) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID60552253
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCC(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H19BrN4O4/c1-2-25-16-8-3-12(11-15(16)24-19(28)20(25)29)18(27)22-10-9-17(26)23-14-6-4-13(21)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyKHIXQRYDSQXZPQ-UHFFFAOYSA-N
XLogP2.23
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
1-ethyl-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 30859500
1-ethyl-2,3-dioxo-N-(2-piperazin-1-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119447949
1-ethyl-N-[2-(4-methylphenoxy)ethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 27823645
1-ethyl-2,3-dioxo-N-(2-pyridin-3-ylethyl)-4H-quinoxaline-6-carboxamide
CID 39560436
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-(3-chloro-4-fluorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26365670
1-ethyl-2,3-dioxo-N-(2-piperidin-3-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119558159
N-(cyclohexylmethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2574060
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 60552253) is N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCC(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is KHIXQRYDSQXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-2-25-16-8-3-12(11-15(16)24-19(28)20(25)29)18(27)22-10-9-17(26)23-14-6-4-13(21)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 60552253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).