1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine

C16H27N3O — CID 110029222

IUPAC1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCCOC(C)C)c1
InChIInChI=1S/C16H27N3O/c1-4-14-8-7-9-15(12-14)19-16(17)18-10-5-6-11-20-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyDLIVPQVXJDZBMN-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.18
Rot. Bonds8

About 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine

1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine (PubChem CID 110029222) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
PubChem CID110029222
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCCOC(C)C)c1
InChIInChI=1S/C16H27N3O/c1-4-14-8-7-9-15(12-14)19-16(17)18-10-5-6-11-20-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyDLIVPQVXJDZBMN-UHFFFAOYSA-N
XLogP3.18
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.18
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-(3-methoxypropyl)guanidine
CID 111023612
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
2-(3-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine (CID 110029222) is 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine is CCc1cccc(N/C(N)=N/CCCCOC(C)C)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine?
The InChIKey is DLIVPQVXJDZBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-14-8-7-9-15(12-14)19-16(17)18-10-5-6-11-20-13(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine?
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine is sourced from PubChem (CID 110029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).