1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine

C13H21N3O — CID 111023612

IUPAC1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCOC)c1
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-7-12(10-11)16-13(14)15-8-5-9-17-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H3,14,15,16)
InChIKeyYAHAIPCLGXQKJO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.01
Rot. Bonds6

About 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine

1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine (PubChem CID 111023612) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
PubChem CID111023612
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCOC)c1
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-7-12(10-11)16-13(14)15-8-5-9-17-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H3,14,15,16)
InChIKeyYAHAIPCLGXQKJO-UHFFFAOYSA-N
XLogP2.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.01
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'}

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Related Compounds

1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
2-(3-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1-(3-ethylphenyl)guanidine
CID 111099248
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine (CID 111023612) is 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine is CCc1cccc(N/C(N)=N/CCCOC)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine?
The InChIKey is YAHAIPCLGXQKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-11-6-4-7-12(10-11)16-13(14)15-8-5-9-17-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine?
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine has a molecular weight of 235.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111023612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).