3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide

C26H21ClN4O3 — CID 4181779

IUPAC3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nc2ccccc2nc1CC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C26H21ClN4O3/c1-15-8-3-4-10-18(15)30-26(34)24-22(28-20-11-5-6-12-21(20)29-24)14-23(32)25(33)31-19-13-7-9-17(27)16(19)2/h3-13H,14H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyNACNZGQYFNRZHQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.90
Rot. Bonds6

About 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide

3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide (PubChem CID 4181779) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide
PubChem CID4181779
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nc2ccccc2nc1CC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C26H21ClN4O3/c1-15-8-3-4-10-18(15)30-26(34)24-22(28-20-11-5-6-12-21(20)29-24)14-23(32)25(33)31-19-13-7-9-17(27)16(19)2/h3-13H,14H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyNACNZGQYFNRZHQ-UHFFFAOYSA-N
XLogP4.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3-chloro-2-methylphenyl)-2-N-(2-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100060
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-2-methylphenyl)-2-oxopropanamide
CID 4152231
3-(diethylamino)-N-(2-methylphenyl)quinoxaline-2-carboxamide
CID 46365128
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
N-(3-chloro-2-methylphenyl)-3-piperidin-1-ylquinoxaline-2-carboxamide
CID 46249402
N-(3-chloro-2-methylphenyl)-4-ethyl-3-oxoquinoxaline-2-carboxamide
CID 50808152
6-N-(3-chloro-2-methylphenyl)-2-N-[(2-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097382
3,6-dichloro-N-(2-methylphenyl)pyridine-2-carboxamide
CID 26914379
N-(3-chloro-2-methylphenyl)-3-fluoropyridine-2-carboxamide
CID 110474859
N-(3-chloro-2-methylphenyl)-6-methylpyridine-2-carboxamide
CID 31759188
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
3-(3-chloro-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 109033991

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide?
The IUPAC name of 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide (CID 4181779) is 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide is Cc1ccccc1NC(=O)c1nc2ccccc2nc1CC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide?
The InChIKey is NACNZGQYFNRZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-15-8-3-4-10-18(15)30-26(34)24-22(28-20-11-5-6-12-21(20)29-24)14-23(32)25(33)31-19-13-7-9-17(27)16(19)2/h3-13H,14H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide?
3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-2-methylanilino)-2,3-dioxopropyl]-N-(2-methylphenyl)quinoxaline-2-carboxamide is sourced from PubChem (CID 4181779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).