1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C19H31N3O — CID 109497041

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(COC(C)C)c1
InChIInChI=1S/C19H31N3O/c1-6-7-8-12-22(5)19(20-4)21-14-17-10-9-11-18(13-17)15-23-16(2)3/h6,9-11,13,16H,1,7-8,12,14-15H2,2-5H3,(H,20,21)
InChIKeyZMYALFSVYGDIIQ-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.59
Rot. Bonds9

About 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 109497041) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID109497041
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(COC(C)C)c1
InChIInChI=1S/C19H31N3O/c1-6-7-8-12-22(5)19(20-4)21-14-17-10-9-11-18(13-17)15-23-16(2)3/h6,9-11,13,16H,1,7-8,12,14-15H2,2-5H3,(H,20,21)
InChIKeyZMYALFSVYGDIIQ-UHFFFAOYSA-N
XLogP3.59
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.59
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

3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109422308

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 109497041) is 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is C=CCCCN(C)/C(=N\C)NCc1cccc(COC(C)C)c1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is ZMYALFSVYGDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-6-7-8-12-22(5)19(20-4)21-14-17-10-9-11-18(13-17)15-23-16(2)3/h6,9-11,13,16H,1,7-8,12,14-15H2,2-5H3,(H,20,21).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109497041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).