2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine

C25H28ClN5 — CID 69023779

IUPAC2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(C=Cc3ccc(Cl)cc3)cc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1
InChIInChI=1S/C25H28ClN5/c1-16-6-13-21-20(14-16)24(30-22-4-2-3-5-23(22)31-25(27)28)15-19(29-21)12-9-17-7-10-18(26)11-8-17/h6-15,22-23H,2-5H2,1H3,(H,29,30)(H4,27,28,31)/t22-,23+/m0/s1
InChIKeyUYAJXGTZVIOZQO-XZOQPEGZSA-N
MW433.99 g/mol
LogP5.36
Rot. Bonds5

About 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine

2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 69023779) has the molecular formula C25H28ClN5 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID69023779
Molecular FormulaC25H28ClN5
Molecular Weight433.99 g/mol
Exact Mass433.20
IUPAC Name2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(C=Cc3ccc(Cl)cc3)cc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1
InChIInChI=1S/C25H28ClN5/c1-16-6-13-21-20(14-16)24(30-22-4-2-3-5-23(22)31-25(27)28)15-19(29-21)12-9-17-7-10-18(26)11-8-17/h6-15,22-23H,2-5H2,1H3,(H,29,30)(H4,27,28,31)/t22-,23+/m0/s1
InChIKeyUYAJXGTZVIOZQO-XZOQPEGZSA-N
XLogP5.36
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine with MolForge

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Related Compounds

2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
CID 22667940
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-[(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-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 22667926
4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
CID 90665047
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
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
2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
CID 87506211

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine (CID 69023779) is 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine is Cc1ccc2nc(C=Cc3ccc(Cl)cc3)cc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.
What is the InChIKey of 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is UYAJXGTZVIOZQO-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H28ClN5/c1-16-6-13-21-20(14-16)24(30-22-4-2-3-5-23(22)31-25(27)28)15-19(29-21)12-9-17-7-10-18(26)11-8-17/h6-15,22-23H,2-5H2,1H3,(H,29,30)(H4,27,28,31)/t22-,23+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine?
2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 433.99 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 69023779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).