ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate

C18H17N3O2 — CID 91124666

IUPACethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)20-17-12(2)19-15-6-4-5-7-16(15)21-17/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyKTCNXAWSJVNADL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate

ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate (PubChem CID 91124666) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
PubChem CID91124666
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)20-17-12(2)19-15-6-4-5-7-16(15)21-17/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyKTCNXAWSJVNADL-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
N-(4-iodophenyl)-3-methylquinoxalin-2-amine
CID 14937972
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
ethyl 4-[(5-amino-3-anilino-1H-pyrazole-4-carbonyl)amino]benzoate
CID 155804065
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
ethyl 3-(4-chlorophenyl)-5-[(3-methylquinoxalin-2-yl)amino]-1,2-oxazole-4-carboxylate
CID 108777358
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate (CID 91124666) is ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc3ccccc3nc2C)cc1.
What is the InChIKey of ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate?
The InChIKey is KTCNXAWSJVNADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)20-17-12(2)19-15-6-4-5-7-16(15)21-17/h4-11H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate?
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate is sourced from PubChem (CID 91124666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).