2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine

C16H25N3O — CID 110980541

IUPAC2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCOc1ccc(C)cc1
InChIInChI=1S/C16H25N3O/c1-4-11-18-16(17-3)19-12-5-6-13-20-15-9-7-14(2)8-10-15/h4,7-10H,1,5-6,11-13H2,2-3H3,(H2,17,18,19)
InChIKeyFQALFBPYOUYAOL-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.51
Rot. Bonds8

About 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine

2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine (PubChem CID 110980541) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
PubChem CID110980541
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCOc1ccc(C)cc1
InChIInChI=1S/C16H25N3O/c1-4-11-18-16(17-3)19-12-5-6-13-20-15-9-7-14(2)8-10-15/h4,7-10H,1,5-6,11-13H2,2-3H3,(H2,17,18,19)
InChIKeyFQALFBPYOUYAOL-UHFFFAOYSA-N
XLogP2.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980726
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125417
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
1-(5-methoxypentyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110980690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine (CID 110980541) is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCCOc1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine?
The InChIKey is FQALFBPYOUYAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-11-18-16(17-3)19-12-5-6-13-20-15-9-7-14(2)8-10-15/h4,7-10H,1,5-6,11-13H2,2-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine?
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).