1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine

C18H36N4O2S — CID 111827267

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCC(C)N1CCOCC1
InChIInChI=1S/C18H36N4O2S/c1-4-19-17(20-14-16(3)22-8-12-24-13-9-22)21-15-18(25-5-2)6-10-23-11-7-18/h16H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyIVKRBFMGBREWFL-UHFFFAOYSA-N
MW372.58 g/mol
LogP1.56
Rot. Bonds8

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111827267) has the molecular formula C18H36N4O2S and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111827267
Molecular FormulaC18H36N4O2S
Molecular Weight372.58 g/mol
Exact Mass372.26
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCC(C)N1CCOCC1
InChIInChI=1S/C18H36N4O2S/c1-4-19-17(20-14-16(3)22-8-12-24-13-9-22)21-15-18(25-5-2)6-10-23-11-7-18/h16H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyIVKRBFMGBREWFL-UHFFFAOYSA-N
XLogP1.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510310
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111760391
1-ethyl-2-(2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021449
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111832445
1-ethyl-2-(2-ethylbutyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111778316
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021603
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022217
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine (CID 111827267) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC1(SCC)CCOCC1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is IVKRBFMGBREWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2S/c1-4-19-17(20-14-16(3)22-8-12-24-13-9-22)21-15-18(25-5-2)6-10-23-11-7-18/h16H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 372.58 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111827267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).