2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine

C17H23N3OS — CID 111861770

IUPAC2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H23N3OS/c1-13(2)21-15-8-6-14(7-9-15)20-17(18-3)19-11-10-16-5-4-12-22-16/h4-9,12-13H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyPZZKMGHHMYZJJH-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.77
Rot. Bonds6

About 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111861770) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111861770
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H23N3OS/c1-13(2)21-15-8-6-14(7-9-15)20-17(18-3)19-11-10-16-5-4-12-22-16/h4-9,12-13H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyPZZKMGHHMYZJJH-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.77
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 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)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

N-ethyl-2-[[(4-propan-2-yloxyanilino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111861651
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861613
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861686
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111861770) is 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is PZZKMGHHMYZJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13(2)21-15-8-6-14(7-9-15)20-17(18-3)19-11-10-16-5-4-12-22-16/h4-9,12-13H,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111861770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).