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

C24H29ClN6 — CID 22667942

IUPAC2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN=C(N)N)c2c1
InChIInChI=1S/C24H29ClN6/c1-17-6-12-21-20(16-17)23(28-14-4-2-3-5-15-29-24(26)27)31-22(30-21)13-9-18-7-10-19(25)11-8-18/h6-13,16H,2-5,14-15H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-9+
InChIKeyAJJJEWSKZNVTFT-UKTHLTGXSA-N
MW436.99 g/mol
LogP5.01
Rot. Bonds10

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

2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine (PubChem CID 22667942) has the molecular formula C24H29ClN6 and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine.

Molecular Properties

Compound Name2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine
PubChem CID22667942
Molecular FormulaC24H29ClN6
Molecular Weight436.99 g/mol
Exact Mass436.21
IUPAC Name2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN=C(N)N)c2c1
InChIInChI=1S/C24H29ClN6/c1-17-6-12-21-20(16-17)23(28-14-4-2-3-5-15-29-24(26)27)31-22(30-21)13-9-18-7-10-19(25)11-8-18/h6-13,16H,2-5,14-15H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-9+
InChIKeyAJJJEWSKZNVTFT-UKTHLTGXSA-N
XLogP5.01
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.01
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-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine?
The IUPAC name of 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine (CID 22667942) is 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine.
What is the SMILES notation for 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine?
The canonical SMILES for 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN=C(N)N)c2c1.
What is the InChIKey of 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine?
The InChIKey is AJJJEWSKZNVTFT-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H29ClN6/c1-17-6-12-21-20(16-17)23(28-14-4-2-3-5-15-29-24(26)27)31-22(30-21)13-9-18-7-10-19(25)11-8-18/h6-13,16H,2-5,14-15H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-9+.
What are the key properties of 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine?
2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine has a molecular weight of 436.99 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]hexyl]guanidine is sourced from PubChem (CID 22667942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).