1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

C24H40N4O2S — CID 109439381

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H40N4O2S/c1-4-25-24(27-22-10-7-11-23(15-22)31(29)5-2)26-16-20-8-6-9-21(14-20)18-28-12-13-30-19(3)17-28/h6,8-9,14,19,22-23H,4-5,7,10-13,15-18H2,1-3H3,(H2,25,26,27)
InChIKeyOUMHYWKPQTVPDM-UHFFFAOYSA-N
MW448.68 g/mol
LogP3.04
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109439381) has the molecular formula C24H40N4O2S and a molecular weight of 448.68 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
PubChem CID109439381
Molecular FormulaC24H40N4O2S
Molecular Weight448.68 g/mol
Exact Mass448.29
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H40N4O2S/c1-4-25-24(27-22-10-7-11-23(15-22)31(29)5-2)26-16-20-8-6-9-21(14-20)18-28-12-13-30-19(3)17-28/h6,8-9,14,19,22-23H,4-5,7,10-13,15-18H2,1-3H3,(H2,25,26,27)
InChIKeyOUMHYWKPQTVPDM-UHFFFAOYSA-N
XLogP3.04
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 53.04
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'}

Analyze 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine with MolForge

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Related Compounds

1-cyclohexyl-3-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110957229
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316282
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109437374
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980136
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111248975
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 109437947
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 109439362

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (CID 109439381) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is OUMHYWKPQTVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2S/c1-4-25-24(27-22-10-7-11-23(15-22)31(29)5-2)26-16-20-8-6-9-21(14-20)18-28-12-13-30-19(3)17-28/h6,8-9,14,19,22-23H,4-5,7,10-13,15-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 448.68 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109439381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).