2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H33N3O2 — CID 111642824

IUPAC2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCc1cccc(C)c1
InChIInChI=1S/C20H33N3O2/c1-17-5-3-6-18(15-17)7-11-23-20(21-2)22-10-4-12-25-16-19-8-13-24-14-9-19/h3,5-6,15,19H,4,7-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyZCDFHJXBTSSYLO-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.54
Rot. Bonds9

About 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642824) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642824
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCc1cccc(C)c1
InChIInChI=1S/C20H33N3O2/c1-17-5-3-6-18(15-17)7-11-23-20(21-2)22-10-4-12-25-16-19-8-13-24-14-9-19/h3,5-6,15,19H,4,7-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyZCDFHJXBTSSYLO-UHFFFAOYSA-N
XLogP2.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644408
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646133
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111392150
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642824) is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is ZCDFHJXBTSSYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-17-5-3-6-18(15-17)7-11-23-20(21-2)22-10-4-12-25-16-19-8-13-24-14-9-19/h3,5-6,15,19H,4,7-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 347.50 g/mol, XLogP of 2.54, 9 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-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).