1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine

C20H30N4O — CID 111762951

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccnc(OCC2CC2)c1
InChIInChI=1S/C20H30N4O/c1-21-20(23-12-9-16-5-3-2-4-6-16)24-14-18-10-11-22-19(13-18)25-15-17-7-8-17/h5,10-11,13,17H,2-4,6-9,12,14-15H2,1H3,(H2,21,23,24)
InChIKeyDFCGTSWQTAZRLI-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.43
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111762951) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
PubChem CID111762951
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccnc(OCC2CC2)c1
InChIInChI=1S/C20H30N4O/c1-21-20(23-12-9-16-5-3-2-4-6-16)24-14-18-10-11-22-19(13-18)25-15-17-7-8-17/h5,10-11,13,17H,2-4,6-9,12,14-15H2,1H3,(H2,21,23,24)
InChIKeyDFCGTSWQTAZRLI-UHFFFAOYSA-N
XLogP3.43
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111759192
1-(3-cyclohexyloxypropyl)-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111768355
1-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759080
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766462
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
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964443
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine (CID 111762951) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccnc(OCC2CC2)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is DFCGTSWQTAZRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-21-20(23-12-9-16-5-3-2-4-6-16)24-14-18-10-11-22-19(13-18)25-15-17-7-8-17/h5,10-11,13,17H,2-4,6-9,12,14-15H2,1H3,(H2,21,23,24).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 342.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111762951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).