2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine

C25H29ClN6O — CID 22667926

IUPAC2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29ClN6O/c1-2-33-18-12-13-20-19(15-18)24(30-21-5-3-4-6-22(21)31-25(27)28)32-23(29-20)14-9-16-7-10-17(26)11-8-16/h7-15,21-22H,2-6H2,1H3,(H4,27,28,31)(H,29,30,32)/b14-9+
InChIKeyKULKMDUUVWTQAQ-NTEUORMPSA-N
MW465.00 g/mol
LogP4.85
Rot. Bonds7

About 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine

2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 22667926) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID22667926
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC Name2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C25H29ClN6O/c1-2-33-18-12-13-20-19(15-18)24(30-21-5-3-4-6-22(21)31-25(27)28)32-23(29-20)14-9-16-7-10-17(26)11-8-16/h7-15,21-22H,2-6H2,1H3,(H4,27,28,31)(H,29,30,32)/b14-9+
InChIKeyKULKMDUUVWTQAQ-NTEUORMPSA-N
XLogP4.85
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine with MolForge

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Related Compounds

2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097
2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69021637
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
CID 69021916
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
2-[2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69026220
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 22668004
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
CID 22667940
2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 22667936
2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 69022726
2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine
CID 69023779
cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
CID 69240715
2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69024255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine (CID 22667926) is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine is CCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is KULKMDUUVWTQAQ-NTEUORMPSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-2-33-18-12-13-20-19(15-18)24(30-21-5-3-4-6-22(21)31-25(27)28)32-23(29-20)14-9-16-7-10-17(26)11-8-16/h7-15,21-22H,2-6H2,1H3,(H4,27,28,31)(H,29,30,32)/b14-9+.
What are the key properties of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 465.00 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 22667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).