1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C22H37N3O2S — CID 111832191

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H37N3O2S/c1-4-23-21(25-18-22(28-5-2)12-16-26-17-13-22)24-14-9-15-27-19(3)20-10-7-6-8-11-20/h6-8,10-11,19H,4-5,9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyCITIFEHVMUHKLC-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.01
Rot. Bonds11

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111832191) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111832191
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H37N3O2S/c1-4-23-21(25-18-22(28-5-2)12-16-26-17-13-22)24-14-9-15-27-19(3)20-10-7-6-8-11-20/h6-8,10-11,19H,4-5,9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyCITIFEHVMUHKLC-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403065
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111374174
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828100
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840088
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403317
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111832191) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CC1(SCC)CCOCC1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is CITIFEHVMUHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-4-23-21(25-18-22(28-5-2)12-16-26-17-13-22)24-14-9-15-27-19(3)20-10-7-6-8-11-20/h6-8,10-11,19H,4-5,9,12-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 407.62 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111832191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).