1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C18H30N4OS — CID 111344421

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCSC
InChIInChI=1S/C18H30N4OS/c1-3-19-18(20-8-13-24-2)21-14-16-4-6-17(7-5-16)15-22-9-11-23-12-10-22/h4-7H,3,8-15H2,1-2H3,(H2,19,20,21)
InChIKeyDCTPUXXMCFFWKR-UHFFFAOYSA-N
MW350.53 g/mol
LogP1.94
Rot. Bonds8

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111344421) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111344421
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCSC
InChIInChI=1S/C18H30N4OS/c1-3-19-18(20-8-13-24-2)21-14-16-4-6-17(7-5-16)15-22-9-11-23-12-10-22/h4-7H,3,8-15H2,1-2H3,(H2,19,20,21)
InChIKeyDCTPUXXMCFFWKR-UHFFFAOYSA-N
XLogP1.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.94
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-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111247029
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111344421) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCSC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DCTPUXXMCFFWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-3-19-18(20-8-13-24-2)21-14-16-4-6-17(7-5-16)15-22-9-11-23-12-10-22/h4-7H,3,8-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 350.53 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111344421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).