methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate

C19H18BrN3O2 — CID 123751729

IUPACmethyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate
SMILESCNCCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1
InChIInChI=1S/C19H18BrN3O2/c1-21-9-8-12-4-3-5-13(10-12)17-18(20)23-16-11-14(19(24)25-2)6-7-15(16)22-17/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyQCZWVTMJSMTTSL-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.61
Rot. Bonds5

About methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate

methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate (PubChem CID 123751729) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate
PubChem CID123751729
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Namemethyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate
SMILESCNCCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1
InChIInChI=1S/C19H18BrN3O2/c1-21-9-8-12-4-3-5-13(10-12)17-18(20)23-16-11-14(19(24)25-2)6-7-15(16)22-17/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyQCZWVTMJSMTTSL-UHFFFAOYSA-N
XLogP3.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-quinoxalinecarboxylate
CID 2781239
Ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2826621
Propan-2-yl phenazine-2-carboxylate
CID 3767092
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
11-(2-Dimethylamino-ethylcarbamoyl)-benzo[a]phenazine-4-carboxylic acid methyl ester
CID 11825587
2,3-Dimethyl-6-quinoxalinecarboxylic acid (2-bromophenyl)methyl ester
CID 2233435
4-[(Quinoxaline-6-carbonyl)-amino]-benzoic acid methyl ester
CID 873016
[2-(3-Methylanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8096961
Methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2826629
Methyl 2,3-bis(4-fluorophenyl)quinoxaline-6-carboxylate
CID 5055731
2,3-Bis(4-bromophenyl)quinoxaline-6-carboxylic acid
CID 1821535
[2-(2-Methylanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8096945

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate (CID 123751729) is methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate is CNCCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1.
What is the InChIKey of methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate?
The InChIKey is QCZWVTMJSMTTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-21-9-8-12-4-3-5-13(10-12)17-18(20)23-16-11-14(19(24)25-2)6-7-15(16)22-17/h3-7,10-11,21H,8-9H2,1-2H3.
What are the key properties of methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate?
methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate has a molecular weight of 400.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[3-[2-(methylamino)ethyl]phenyl]quinoxaline-6-carboxylate is sourced from PubChem (CID 123751729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).