1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine

C22H35N5O — CID 111208877

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C22H35N5O/c1-17-15-27(16-18(2)28-17)21-10-9-20(13-25-21)14-26-22(23-3)24-12-11-19-7-5-4-6-8-19/h7,9-10,13,17-18H,4-6,8,11-12,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyPLOHNAMZIKKJME-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.25
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111208877) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111208877
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C22H35N5O/c1-17-15-27(16-18(2)28-17)21-10-9-20(13-25-21)14-26-22(23-3)24-12-11-19-7-5-4-6-8-19/h7,9-10,13,17-18H,4-6,8,11-12,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyPLOHNAMZIKKJME-UHFFFAOYSA-N
XLogP3.25
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111208176
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-hexyl-2-methylguanidine
CID 111160695
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111004561
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964443
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277054
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111372278
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568833
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279282
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
CID 111595698
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine (CID 111208877) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccc(N2CC(C)OC(C)C2)nc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is PLOHNAMZIKKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-17-15-27(16-18(2)28-17)21-10-9-20(13-25-21)14-26-22(23-3)24-12-11-19-7-5-4-6-8-19/h7,9-10,13,17-18H,4-6,8,11-12,14-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 385.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111208877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).