1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

C21H33N5O — CID 111964443

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C21H33N5O/c1-17-16-26(12-13-27-17)20-14-19(9-10-23-20)15-25-21(22-2)24-11-8-18-6-4-3-5-7-18/h6,9-10,14,17H,3-5,7-8,11-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyMWZQSJRRVKDQRK-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.86
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111964443) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111964443
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C21H33N5O/c1-17-16-26(12-13-27-17)20-14-19(9-10-23-20)15-25-21(22-2)24-11-8-18-6-4-3-5-7-18/h6,9-10,14,17H,3-5,7-8,11-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyMWZQSJRRVKDQRK-UHFFFAOYSA-N
XLogP2.86
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.86
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'}

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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-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111209112
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111209111
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111964972
1-cyclopentyl-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964017
1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
CID 111208877
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111965254
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964479
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111964478
1-(3-indol-1-ylpropyl)-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964925
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980776
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (CID 111964443) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccnc(N2CCOC(C)C2)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is MWZQSJRRVKDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-17-16-26(12-13-27-17)20-14-19(9-10-23-20)15-25-21(22-2)24-11-8-18-6-4-3-5-7-18/h6,9-10,14,17H,3-5,7-8,11-13,15-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.86, 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]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111964443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).