2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine

C18H31N3O2 — CID 111503165

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESC/N=C(\NCCCOC(C)C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H31N3O2/c1-14(2)22-12-8-11-20-18(19-5)21-13-16(4)23-17-10-7-6-9-15(17)3/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H2,19,20,21)
InChIKeyBXVUHPJPCAGQRS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.74
Rot. Bonds9

About 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111503165) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
PubChem CID111503165
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESC/N=C(\NCCCOC(C)C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H31N3O2/c1-14(2)22-12-8-11-20-18(19-5)21-13-16(4)23-17-10-7-6-9-15(17)3/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H2,19,20,21)
InChIKeyBXVUHPJPCAGQRS-UHFFFAOYSA-N
XLogP2.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.74
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

1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686245
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine (CID 111503165) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine is C/N=C(\NCCCOC(C)C)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is BXVUHPJPCAGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)22-12-8-11-20-18(19-5)21-13-16(4)23-17-10-7-6-9-15(17)3/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.74, 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-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111503165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).