1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea

C23H25F2N3O3 — CID 60582989

IUPAC1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ccc(OC(F)F)c2ncccc12
InChIInChI=1S/C23H25F2N3O3/c1-30-15-6-5-14-28(16-17-8-3-2-4-9-17)23(29)27-19-11-12-20(31-22(24)25)21-18(19)10-7-13-26-21/h2-4,7-13,22H,5-6,14-16H2,1H3,(H,27,29)
InChIKeyGLRCDWFRBIFCCW-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.30
Rot. Bonds10

About 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea

1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea (PubChem CID 60582989) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea
PubChem CID60582989
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ccc(OC(F)F)c2ncccc12
InChIInChI=1S/C23H25F2N3O3/c1-30-15-6-5-14-28(16-17-8-3-2-4-9-17)23(29)27-19-11-12-20(31-22(24)25)21-18(19)10-7-13-26-21/h2-4,7-13,22H,5-6,14-16H2,1H3,(H,27,29)
InChIKeyGLRCDWFRBIFCCW-UHFFFAOYSA-N
XLogP5.30
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
CID 60554221
3-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl-methylamino]propanoic acid
CID 122077436
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
1-[(5-chlorothiophen-2-yl)methyl]-3-[8-(difluoromethoxy)quinolin-5-yl]-1-ethylurea
CID 60553928
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067
1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60583091
N-[8-(difluoromethoxy)quinolin-5-yl]-2-hydroxy-2-phenylacetamide
CID 111537177
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
4-methoxy-N-(8-methoxyquinolin-5-yl)butanamide
CID 47383104
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
N-[8-(difluoromethoxy)quinolin-5-yl]-5-nitrothiophene-3-carboxamide
CID 71888381

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea?
The IUPAC name of 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea (CID 60582989) is 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea.
What is the SMILES notation for 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea?
The canonical SMILES for 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea is COCCCCN(Cc1ccccc1)C(=O)Nc1ccc(OC(F)F)c2ncccc12.
What is the InChIKey of 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea?
The InChIKey is GLRCDWFRBIFCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-30-15-6-5-14-28(16-17-8-3-2-4-9-17)23(29)27-19-11-12-20(31-22(24)25)21-18(19)10-7-13-26-21/h2-4,7-13,22H,5-6,14-16H2,1H3,(H,27,29).
What are the key properties of 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea?
1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea has a molecular weight of 429.47 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea is sourced from PubChem (CID 60582989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).