1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine

C25H20FN5O3 — CID 22132686

IUPAC1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine
SMILESCOc1cc2nccc(Oc3ccc(N/C(=N/c4ccccc4F)NC#N)cc3)c2cc1OC
InChIInChI=1S/C25H20FN5O3/c1-32-23-13-18-21(14-24(23)33-2)28-12-11-22(18)34-17-9-7-16(8-10-17)30-25(29-15-27)31-20-6-4-3-5-19(20)26/h3-14H,1-2H3,(H2,29,30,31)
InChIKeyDABGLYQHAXSYQS-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.35
Rot. Bonds6

About 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine

1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine (PubChem CID 22132686) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine
PubChem CID22132686
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine
SMILESCOc1cc2nccc(Oc3ccc(N/C(=N/c4ccccc4F)NC#N)cc3)c2cc1OC
InChIInChI=1S/C25H20FN5O3/c1-32-23-13-18-21(14-24(23)33-2)28-12-11-22(18)34-17-9-7-16(8-10-17)30-25(29-15-27)31-20-6-4-3-5-19(20)26/h3-14H,1-2H3,(H2,29,30,31)
InChIKeyDABGLYQHAXSYQS-UHFFFAOYSA-N
XLogP5.35
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine
CID 22132623
1-(2,3-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11270888
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58739036
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
1-(2-bromophenyl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea
CID 22935470
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide
CID 155522887
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-2,3-difluorobenzamide
CID 59813365

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine?
The IUPAC name of 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine (CID 22132686) is 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine.
What is the SMILES notation for 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine?
The canonical SMILES for 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine is COc1cc2nccc(Oc3ccc(N/C(=N/c4ccccc4F)NC#N)cc3)c2cc1OC.
What is the InChIKey of 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine?
The InChIKey is DABGLYQHAXSYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-32-23-13-18-21(14-24(23)33-2)28-12-11-22(18)34-17-9-7-16(8-10-17)30-25(29-15-27)31-20-6-4-3-5-19(20)26/h3-14H,1-2H3,(H2,29,30,31).
What are the key properties of 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine?
1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine has a molecular weight of 457.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine is sourced from PubChem (CID 22132686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).