2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

C18H25N3OS — CID 111938831

IUPAC2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCC(C)C
InChIInChI=1S/C18H25N3OS/c1-14(2)12-22-17-7-5-4-6-16(17)11-21-18(19-3)20-10-15-8-9-23-13-15/h4-9,13-14H,10-12H2,1-3H3,(H2,19,20,21)
InChIKeyKQVATZHXZBSJQZ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.65
Rot. Bonds7

About 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111938831) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111938831
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCC(C)C
InChIInChI=1S/C18H25N3OS/c1-14(2)12-22-17-7-5-4-6-16(17)11-21-18(19-3)20-10-15-8-9-23-13-15/h4-9,13-14H,10-12H2,1-3H3,(H2,19,20,21)
InChIKeyKQVATZHXZBSJQZ-UHFFFAOYSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939087
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343965
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627978
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938845
2-methyl-1-(pyridin-2-ylmethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 110967834
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111938831) is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1OCC(C)C.
What is the InChIKey of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is KQVATZHXZBSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14(2)12-22-17-7-5-4-6-16(17)11-21-18(19-3)20-10-15-8-9-23-13-15/h4-9,13-14H,10-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111938831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).