2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

C23H34N4O2S — CID 111582276

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)c1cccs1
InChIInChI=1S/C23H34N4O2S/c1-23(2,21-8-5-15-30-21)18-26-22(24-3)25-17-19-6-4-7-20(16-19)29-14-11-27-9-12-28-13-10-27/h4-8,15-16H,9-14,17-18H2,1-3H3,(H2,24,25,26)
InChIKeyJVSTVEBGHXEWBS-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.10
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 111582276) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID111582276
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)c1cccs1
InChIInChI=1S/C23H34N4O2S/c1-23(2,21-8-5-15-30-21)18-26-22(24-3)25-17-19-6-4-7-20(16-19)29-14-11-27-9-12-28-13-10-27/h4-8,15-16H,9-14,17-18H2,1-3H3,(H2,24,25,26)
InChIKeyJVSTVEBGHXEWBS-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.10
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

1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918710
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111227284
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111844759
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134226
tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885028
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111844758
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111594609
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703742
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111169329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 111582276) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is JVSTVEBGHXEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-23(2,21-8-5-15-30-21)18-26-22(24-3)25-17-19-6-4-7-20(16-19)29-14-11-27-9-12-28-13-10-27/h4-8,15-16H,9-14,17-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 430.62 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111582276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).