1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride

C24H30ClN3O4 — CID 23022726

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)c2cc1OC.Cl
InChIInChI=1S/C24H29N3O4.ClH/c1-24(2,3)11-13-26-23(28)27-16-6-8-17(9-7-16)31-20-10-12-25-19-15-22(30-5)21(29-4)14-18(19)20;/h6-10,12,14-15H,11,13H2,1-5H3,(H2,26,27,28);1H
InChIKeyXKPUKBZKVOHKNW-UHFFFAOYSA-N
MW459.97 g/mol
LogP6.02
Rot. Bonds7

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride (PubChem CID 23022726) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
PubChem CID23022726
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)c2cc1OC.Cl
InChIInChI=1S/C24H29N3O4.ClH/c1-24(2,3)11-13-26-23(28)27-16-6-8-17(9-7-16)31-20-10-12-25-19-15-22(30-5)21(29-4)14-18(19)20;/h6-10,12,14-15H,11,13H2,1-5H3,(H2,26,27,28);1H
InChIKeyXKPUKBZKVOHKNW-UHFFFAOYSA-N
XLogP6.02
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride with MolForge

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Related Compounds

1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
CID 23022657
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022811
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
CID 23022711
1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022632
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022693
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(pyridin-2-ylmethyl)urea
CID 22132639
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride (CID 23022726) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride is COc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)c2cc1OC.Cl.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride?
The InChIKey is XKPUKBZKVOHKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.ClH/c1-24(2,3)11-13-26-23(28)27-16-6-8-17(9-7-16)31-20-10-12-25-19-15-22(30-5)21(29-4)14-18(19)20;/h6-10,12,14-15H,11,13H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride is sourced from PubChem (CID 23022726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).