1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine

C19H31N3O — CID 109497077

IUPAC1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCCOCc1ccccc1
InChIInChI=1S/C19H31N3O/c1-4-5-10-15-22(3)19(20-2)21-14-9-11-16-23-17-18-12-7-6-8-13-18/h4,6-8,12-13H,1,5,9-11,14-17H2,2-3H3,(H,20,21)
InChIKeyXOIVXVFWSJDDHS-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.46
Rot. Bonds11

About 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine

1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 109497077) 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-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
PubChem CID109497077
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCCOCc1ccccc1
InChIInChI=1S/C19H31N3O/c1-4-5-10-15-22(3)19(20-2)21-14-9-11-16-23-17-18-12-7-6-8-13-18/h4,6-8,12-13H,1,5,9-11,14-17H2,2-3H3,(H,20,21)
InChIKeyXOIVXVFWSJDDHS-UHFFFAOYSA-N
XLogP3.46
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.46
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-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499216
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498256
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
3-[2-(cyclopropylmethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499132

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine (CID 109497077) is 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine is C=CCCCN(C)/C(=N\C)NCCCCOCc1ccccc1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is XOIVXVFWSJDDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-4-5-10-15-22(3)19(20-2)21-14-9-11-16-23-17-18-12-7-6-8-13-18/h4,6-8,12-13H,1,5,9-11,14-17H2,2-3H3,(H,20,21).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine?
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.46, 11 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-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 109497077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).