1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C18H25N3OS — CID 111589398

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1sccc1C
InChIInChI=1S/C18H25N3OS/c1-13-5-6-15(11-16(13)22-4)7-9-20-18(19-3)21-12-17-14(2)8-10-23-17/h5-6,8,10-11H,7,9,12H2,1-4H3,(H2,19,20,21)
InChIKeyXXXCBSJZJHPBSM-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111589398) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111589398
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1sccc1C
InChIInChI=1S/C18H25N3OS/c1-13-5-6-15(11-16(13)22-4)7-9-20-18(19-3)21-12-17-14(2)8-10-23-17/h5-6,8,10-11H,7,9,12H2,1-4H3,(H2,19,20,21)
InChIKeyXXXCBSJZJHPBSM-UHFFFAOYSA-N
XLogP3.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.28
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'}

Analyze 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111589852
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590027
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111893626
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111589398) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1sccc1C.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is XXXCBSJZJHPBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13-5-6-15(11-16(13)22-4)7-9-20-18(19-3)21-12-17-14(2)8-10-23-17/h5-6,8,10-11H,7,9,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111589398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).