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

C15H23N3O — CID 136683160

IUPAC2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCC(C)c1ccc(OC)cc1
InChIInChI=1S/C15H23N3O/c1-4-10-17-15(16)18-11-9-12(2)13-5-7-14(19-3)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18)
InChIKeyPVIDXEAULDQEHG-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.28
Rot. Bonds7

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

2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine (PubChem CID 136683160) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
PubChem CID136683160
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCC(C)c1ccc(OC)cc1
InChIInChI=1S/C15H23N3O/c1-4-10-17-15(16)18-11-9-12(2)13-5-7-14(19-3)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18)
InChIKeyPVIDXEAULDQEHG-UHFFFAOYSA-N
XLogP2.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385
1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111818422
1-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818407
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 136700125
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 136523766
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine (CID 136683160) is 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCC(C)c1ccc(OC)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine?
The InChIKey is PVIDXEAULDQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-10-17-15(16)18-11-9-12(2)13-5-7-14(19-3)8-6-13/h4-8,12H,1,9-11H2,2-3H3,(H3,16,17,18).
What are the key properties of 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine?
2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine has a molecular weight of 261.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 136683160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).