2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine

C17H23N3OS — CID 111685520

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C17H23N3OS/c1-13-5-4-6-16(9-13)21-14(2)10-19-17(18-3)20-11-15-7-8-22-12-15/h4-9,12,14H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyAZOBRDBMDDLCGL-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.19
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111685520) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111685520
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C17H23N3OS/c1-13-5-4-6-16(9-13)21-14(2)10-19-17(18-3)20-11-15-7-8-22-12-15/h4-9,12,14H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyAZOBRDBMDDLCGL-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111366801
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
1-[4-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111686102
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111685999
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111502375
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111685520) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is AZOBRDBMDDLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-5-4-6-16(9-13)21-14(2)10-19-17(18-3)20-11-15-7-8-22-12-15/h4-9,12,14H,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111685520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).