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

C26H23N5O3 — CID 22132623

IUPAC1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine
SMILESCOc1cc2nccc(Oc3ccc(/N=C(\NC#N)Nc4cccc(C)c4)cc3)c2cc1OC
InChIInChI=1S/C26H23N5O3/c1-17-5-4-6-19(13-17)31-26(29-16-27)30-18-7-9-20(10-8-18)34-23-11-12-28-22-15-25(33-3)24(32-2)14-21(22)23/h4-15H,1-3H3,(H2,29,30,31)
InChIKeyBNHLROHCLMLKRG-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.52
Rot. Bonds6

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

1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine (PubChem CID 22132623) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine
PubChem CID22132623
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine
SMILESCOc1cc2nccc(Oc3ccc(/N=C(\NC#N)Nc4cccc(C)c4)cc3)c2cc1OC
InChIInChI=1S/C26H23N5O3/c1-17-5-4-6-19(13-17)31-26(29-16-27)30-18-7-9-20(10-8-18)34-23-11-12-28-22-15-25(33-3)24(32-2)14-21(22)23/h4-15H,1-3H3,(H2,29,30,31)
InChIKeyBNHLROHCLMLKRG-UHFFFAOYSA-N
XLogP5.52
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.52
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'}

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Related Compounds

1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine
CID 22132686
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,2,2-trifluoro-N'-(4-methylphenyl)ethanimidamide
CID 155522887
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58739036
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-methylbenzamide
CID 59813260
methyl 3-(6,7-dimethoxyquinolin-4-yl)oxybenzoate
CID 71377074
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine?
The IUPAC name of 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine (CID 22132623) is 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine is COc1cc2nccc(Oc3ccc(/N=C(\NC#N)Nc4cccc(C)c4)cc3)c2cc1OC.
What is the InChIKey of 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine?
The InChIKey is BNHLROHCLMLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17-5-4-6-19(13-17)31-26(29-16-27)30-18-7-9-20(10-8-18)34-23-11-12-28-22-15-25(33-3)24(32-2)14-21(22)23/h4-15H,1-3H3,(H2,29,30,31).
What are the key properties of 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine?
1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine has a molecular weight of 453.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)guanidine is sourced from PubChem (CID 22132623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).