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

C27H26ClN3O4 — CID 22397041

IUPAC[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride
SMILESCC(=O)OCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIInChI=1S/C27H25N3O4.ClH/c1-17-13-25(28)24-14-21(9-12-26(24)29-17)30-27(32)23-6-4-3-5-20(23)16-34-22-10-7-19(8-11-22)15-33-18(2)31;/h3-14H,15-16H2,1-2H3,(H2,28,29)(H,30,32);1H
InChIKeyWHQUMCJDOFBMOP-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.44
Rot. Bonds7

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

[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride (PubChem CID 22397041) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride
PubChem CID22397041
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride
SMILESCC(=O)OCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl
InChIInChI=1S/C27H25N3O4.ClH/c1-17-13-25(28)24-14-21(9-12-26(24)29-17)30-27(32)23-6-4-3-5-20(23)16-34-22-10-7-19(8-11-22)15-33-18(2)31;/h3-14H,15-16H2,1-2H3,(H2,28,29)(H,30,32);1H
InChIKeyWHQUMCJDOFBMOP-UHFFFAOYSA-N
XLogP5.44
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride
CID 69240476
N-(4-amino-2-methylquinolin-6-yl)-2-[[4-(trifluoromethyl)phenoxy]methyl]benzamide;hydrochloride
CID 22397059
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-chloro-4-ethylphenoxy)methyl]benzamide;hydrochloride
CID 22397054
N-(4-amino-2-methylquinolin-6-yl)-2-benzylbenzamide
CID 10546941
N-(4-amino-2-methylquinolin-6-yl)-2-(4-phenylbutyl)benzamide;hydrochloride
CID 162308221
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-nitrophenoxy)methyl]benzamide
CID 22083452
N-(4-amino-2-ethylquinolin-6-yl)-2-[(4-chlorophenoxy)methyl]benzamide
CID 10765154
N-(4-aminoquinolin-6-yl)-2-[[4-(methoxymethoxymethyl)phenoxy]methyl]benzamide
CID 22083500
N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[(4-fluorophenoxy)methyl]benzamide
CID 11247011

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride?
The IUPAC name of [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride (CID 22397041) is [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride.
What is the SMILES notation for [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride?
The canonical SMILES for [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride is CC(=O)OCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl.
What is the InChIKey of [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride?
The InChIKey is WHQUMCJDOFBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4.ClH/c1-17-13-25(28)24-14-21(9-12-26(24)29-17)30-27(32)23-6-4-3-5-20(23)16-34-22-10-7-19(8-11-22)15-33-18(2)31;/h3-14H,15-16H2,1-2H3,(H2,28,29)(H,30,32);1H.
What are the key properties of [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride?
[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride has a molecular weight of 491.98 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride is sourced from PubChem (CID 22397041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).