2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

C23H36N4O2S — CID 111529441

IUPAC2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C23H36N4O2S/c1-5-24-23(26-20-10-11-21(12-20)30-4)25-13-18-6-8-19(9-7-18)22(28)27-14-16(2)29-17(3)15-27/h6-9,16-17,20-21H,5,10-15H2,1-4H3,(H2,24,25,26)
InChIKeyGLWUPZJIKFQOOZ-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.28
Rot. Bonds6

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529441) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529441
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C23H36N4O2S/c1-5-24-23(26-20-10-11-21(12-20)30-4)25-13-18-6-8-19(9-7-18)22(28)27-14-16(2)29-17(3)15-27/h6-9,16-17,20-21H,5,10-15H2,1-4H3,(H2,24,25,26)
InChIKeyGLWUPZJIKFQOOZ-UHFFFAOYSA-N
XLogP3.28
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.28
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-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529240
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183042
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234928
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529441) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NC1CCC(SC)C1.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is GLWUPZJIKFQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-5-24-23(26-20-10-11-21(12-20)30-4)25-13-18-6-8-19(9-7-18)22(28)27-14-16(2)29-17(3)15-27/h6-9,16-17,20-21H,5,10-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 432.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).