ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride

C21H21ClN2O4 — CID 2791223

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1.Cl
InChIInChI=1S/C21H20N2O4.ClH/c1-3-25-21(24)14-4-6-17-16(11-14)18(10-13(2)22-17)23-15-5-7-19-20(12-15)27-9-8-26-19;/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23);1H
InChIKeyTVQVNZZZNNYCLY-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.66
Rot. Bonds4

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride (PubChem CID 2791223) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride
PubChem CID2791223
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1.Cl
InChIInChI=1S/C21H20N2O4.ClH/c1-3-25-21(24)14-4-6-17-16(11-14)18(10-13(2)22-17)23-15-5-7-19-20(12-15)27-9-8-26-19;/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23);1H
InChIKeyTVQVNZZZNNYCLY-UHFFFAOYSA-N
XLogP4.66
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
methyl 4-(3,4-dimethylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2790970
ethyl 4-(2,3-dimethylanilino)-2-methylquinoline-6-carboxylate
CID 2791220
ethyl 4-[(4-tert-butylbenzoyl)amino]-2-methylquinoline-6-carboxylate
CID 17016302
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
propyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate;hydrochloride
CID 18590567
ethyl 2-methyl-4-[(2-propan-2-yloxyacetyl)amino]quinoline-6-carboxylate
CID 17016283

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride (CID 2791223) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride is CCOC(=O)c1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1.Cl.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride?
The InChIKey is TVQVNZZZNNYCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4.ClH/c1-3-25-21(24)14-4-6-17-16(11-14)18(10-13(2)22-17)23-15-5-7-19-20(12-15)27-9-8-26-19;/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride has a molecular weight of 400.86 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylquinoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 2791223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).