3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C17H27N3O — CID 109495831

IUPAC3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(OCC)c1
InChIInChI=1S/C17H27N3O/c1-5-7-8-12-20(4)17(18-3)19-14-15-10-9-11-16(13-15)21-6-2/h5,9-11,13H,1,6-8,12,14H2,2-4H3,(H,18,19)
InChIKeyIITVBGDTSYFHPT-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.06
Rot. Bonds8

About 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109495831) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109495831
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(OCC)c1
InChIInChI=1S/C17H27N3O/c1-5-7-8-12-20(4)17(18-3)19-14-15-10-9-11-16(13-15)21-6-2/h5,9-11,13H,1,6-8,12,14H2,2-4H3,(H,18,19)
InChIKeyIITVBGDTSYFHPT-UHFFFAOYSA-N
XLogP3.06
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109495831) is 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1cccc(OCC)c1.
What is the InChIKey of 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is IITVBGDTSYFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-7-8-12-20(4)17(18-3)19-14-15-10-9-11-16(13-15)21-6-2/h5,9-11,13H,1,6-8,12,14H2,2-4H3,(H,18,19).
What are the key properties of 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 289.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109495831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).