2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride

C23H27Cl3N6O — CID 22668004

IUPAC2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NC1CCCCC1Nc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(O)cc12
InChIInChI=1S/C23H25ClN6O.2ClH/c24-15-8-5-14(6-9-15)7-12-21-27-18-11-10-16(31)13-17(18)22(30-21)28-19-3-1-2-4-20(19)29-23(25)26;;/h5-13,19-20,31H,1-4H2,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;
InChIKeySQAZZXKDFCRNSM-CURPJKDSSA-N
MW509.87 g/mol
LogP5.00
Rot. Bonds5

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

2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (PubChem CID 22668004) has the molecular formula C23H27Cl3N6O and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
PubChem CID22668004
Molecular FormulaC23H27Cl3N6O
Molecular Weight509.87 g/mol
Exact Mass508.13
IUPAC Name2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NC1CCCCC1Nc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(O)cc12
InChIInChI=1S/C23H25ClN6O.2ClH/c24-15-8-5-14(6-9-15)7-12-21-27-18-11-10-16(31)13-17(18)22(30-21)28-19-3-1-2-4-20(19)29-23(25)26;;/h5-13,19-20,31H,1-4H2,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;
InChIKeySQAZZXKDFCRNSM-CURPJKDSSA-N
XLogP5.00
TPSA122.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 55.00
H-Bond Donors ≤ 54
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-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69026220
2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69021637
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
CID 69021916
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 22667926
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-[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,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69024255
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
CID 22667940

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The IUPAC name of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (CID 22668004) is 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=NC1CCCCC1Nc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(O)cc12.
What is the InChIKey of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The InChIKey is SQAZZXKDFCRNSM-CURPJKDSSA-N. The full InChI is InChI=1S/C23H25ClN6O.2ClH/c24-15-8-5-14(6-9-15)7-12-21-27-18-11-10-16(31)13-17(18)22(30-21)28-19-3-1-2-4-20(19)29-23(25)26;;/h5-13,19-20,31H,1-4H2,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;.
What are the key properties of 2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride has a molecular weight of 509.87 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 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-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is sourced from PubChem (CID 22668004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).