4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride

C25H22ClN3O4 — CID 69240476

IUPAC4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride
SMILESCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(C(=O)O)cc3)ccc2n1.Cl
InChIInChI=1S/C25H21N3O4.ClH/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-17(20)14-32-19-9-6-16(7-10-19)25(30)31;/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)(H,30,31);1H
InChIKeyROQPJSAZZHDVGS-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.08
Rot. Bonds6

About 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride

4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride (PubChem CID 69240476) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride
PubChem CID69240476
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride
SMILESCc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(C(=O)O)cc3)ccc2n1.Cl
InChIInChI=1S/C25H21N3O4.ClH/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-17(20)14-32-19-9-6-16(7-10-19)25(30)31;/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)(H,30,31);1H
InChIKeyROQPJSAZZHDVGS-UHFFFAOYSA-N
XLogP5.08
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-(4-amino-2-methylquinolin-6-yl)-2-[[4-(trifluoromethyl)phenoxy]methyl]benzamide;hydrochloride
CID 22397059
[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride
CID 22397041
N-(4-amino-2-methylquinolin-6-yl)-2-[(3-fluorophenoxy)methyl]benzamide;hydrochloride
CID 22397066
N-(4-amino-2-methylquinolin-6-yl)-2-[(3-cyanophenoxy)methyl]benzamide
CID 22083457
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-methoxyphenoxy)methyl]benzamide
CID 22083450
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-nitrophenoxy)methyl]benzamide
CID 22083452
N-(4-amino-2-methylquinolin-6-yl)-2-benzylbenzamide
CID 10546941
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-chloro-4-ethylphenoxy)methyl]benzamide;hydrochloride
CID 22397054
N-(4-amino-2-ethylquinolin-6-yl)-2-[(4-chlorophenoxy)methyl]benzamide
CID 10765154
N-(4-amino-2-methylquinolin-6-yl)-2-(4-phenylbutyl)benzamide;hydrochloride
CID 162308221
N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[(4-fluorophenoxy)methyl]benzamide
CID 11247011
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-chloroanilino)methyl]benzamide;dihydrochloride
CID 160523492

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride (CID 69240476) is 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride is Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(C(=O)O)cc3)ccc2n1.Cl.
What is the InChIKey of 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride?
The InChIKey is ROQPJSAZZHDVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4.ClH/c1-15-12-22(26)21-13-18(8-11-23(21)27-15)28-24(29)20-5-3-2-4-17(20)14-32-19-9-6-16(7-10-19)25(30)31;/h2-13H,14H2,1H3,(H2,26,27)(H,28,29)(H,30,31);1H.
What are the key properties of 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride?
4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride has a molecular weight of 463.92 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 69240476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).