1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C21H36N4O2 — CID 111214091

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCN(C)C1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-22-21(24-14-15-25(2)18-8-6-5-7-9-18)23-13-12-17-10-11-19(26-3)20(16-17)27-4/h10-11,16,18H,5-9,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyJQVLWNXZXYRKPA-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.68
Rot. Bonds9

About 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111214091) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111214091
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCN(C)C1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-22-21(24-14-15-25(2)18-8-6-5-7-9-18)23-13-12-17-10-11-19(26-3)20(16-17)27-4/h10-11,16,18H,5-9,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyJQVLWNXZXYRKPA-UHFFFAOYSA-N
XLogP2.68
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.68
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'}

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Related Compounds

1-[3-[cyclohexyl(methyl)amino]propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202245
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836087
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111838400
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111213132
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214849

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111214091) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCCN(C)C1CCCCC1.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is JQVLWNXZXYRKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-22-21(24-14-15-25(2)18-8-6-5-7-9-18)23-13-12-17-10-11-19(26-3)20(16-17)27-4/h10-11,16,18H,5-9,12-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 376.55 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111214091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).