methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate

C17H20ClN3O4 — CID 69372875

IUPACmethyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OCCCl)cc2nc1N=CN(C)C
InChIInChI=1S/C17H20ClN3O4/c1-21(2)10-19-16-12(17(22)24-4)7-11-8-14(23-3)15(25-6-5-18)9-13(11)20-16/h7-10H,5-6H2,1-4H3
InChIKeyAVCBIQKUCVSEKN-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.87
Rot. Bonds7

About methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate

methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate (PubChem CID 69372875) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate
PubChem CID69372875
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namemethyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OCCCl)cc2nc1N=CN(C)C
InChIInChI=1S/C17H20ClN3O4/c1-21(2)10-19-16-12(17(22)24-4)7-11-8-14(23-3)15(25-6-5-18)9-13(11)20-16/h7-10H,5-6H2,1-4H3
InChIKeyAVCBIQKUCVSEKN-UHFFFAOYSA-N
XLogP2.87
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylaminomethylideneamino)-6,7-dimethoxyquinoline-3-carboxylate
CID 69372859
methyl 2-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 119054849
methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
CID 10936217
methyl 2-(dimethylaminomethylideneamino)-4,5-dimethoxybenzoate
CID 163275550
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
methyl 2-chloro-6,7-diethoxyquinoline-3-carboxylate
CID 119054850
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
methyl 2-(dimethylaminomethylideneamino)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzoate
CID 101199441
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 177042843
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate (CID 69372875) is methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(OC)c(OCCCl)cc2nc1N=CN(C)C.
What is the InChIKey of methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate?
The InChIKey is AVCBIQKUCVSEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-21(2)10-19-16-12(17(22)24-4)7-11-8-14(23-3)15(25-6-5-18)9-13(11)20-16/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate?
methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloroethoxy)-2-(dimethylaminomethylideneamino)-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 69372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).