2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine

C22H25ClN6 — CID 22667956

IUPAC2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCN=C(N)N)c2c1
InChIInChI=1S/C22H25ClN6/c1-15-4-10-19-18(14-15)21(26-12-2-3-13-27-22(24)25)29-20(28-19)11-7-16-5-8-17(23)9-6-16/h4-11,14H,2-3,12-13H2,1H3,(H4,24,25,27)(H,26,28,29)/b11-7+
InChIKeyJSRJGXCBMZBNGX-YRNVUSSQSA-N
MW408.94 g/mol
LogP4.23
Rot. Bonds8

About 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine

2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine (PubChem CID 22667956) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
PubChem CID22667956
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCN=C(N)N)c2c1
InChIInChI=1S/C22H25ClN6/c1-15-4-10-19-18(14-15)21(26-12-2-3-13-27-22(24)25)29-20(28-19)11-7-16-5-8-17(23)9-6-16/h4-11,14H,2-3,12-13H2,1H3,(H4,24,25,27)(H,26,28,29)/b11-7+
InChIKeyJSRJGXCBMZBNGX-YRNVUSSQSA-N
XLogP4.23
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine?
The IUPAC name of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine (CID 22667956) is 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine.
What is the SMILES notation for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine?
The canonical SMILES for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCN=C(N)N)c2c1.
What is the InChIKey of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine?
The InChIKey is JSRJGXCBMZBNGX-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-15-4-10-19-18(14-15)21(26-12-2-3-13-27-22(24)25)29-20(28-19)11-7-16-5-8-17(23)9-6-16/h4-11,14H,2-3,12-13H2,1H3,(H4,24,25,27)(H,26,28,29)/b11-7+.
What are the key properties of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine?
2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine has a molecular weight of 408.94 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine is sourced from PubChem (CID 22667956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).