2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C20H28N4OS — CID 111893773

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1sccc1C
InChIInChI=1S/C20H28N4OS/c1-16-7-12-26-19(16)14-23-20(21-2)22-13-17-3-5-18(6-4-17)15-24-8-10-25-11-9-24/h3-7,12H,8-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyHPOXSACUCNTKSP-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.75
Rot. Bonds6

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111893773) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111893773
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1sccc1C
InChIInChI=1S/C20H28N4OS/c1-16-7-12-26-19(16)14-23-20(21-2)22-13-17-3-5-18(6-4-17)15-24-8-10-25-11-9-24/h3-7,12H,8-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyHPOXSACUCNTKSP-UHFFFAOYSA-N
XLogP2.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.75
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111178482
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970419
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617153
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430198
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111893773) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is HPOXSACUCNTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-7-12-26-19(16)14-23-20(21-2)22-13-17-3-5-18(6-4-17)15-24-8-10-25-11-9-24/h3-7,12H,8-11,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 372.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111893773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).