1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H28N6 — CID 109483917

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H28N6/c1-4-5-6-7-11-14-24(3)19(20-2)21-15-18-23-22-16-25(18)17-12-9-8-10-13-17/h4,8-10,12-13,16H,1,5-7,11,14-15H2,2-3H3,(H,20,21)
InChIKeyPBLOBWIUVGMQGH-UHFFFAOYSA-N
MW340.48 g/mol
LogP3.02
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 109483917) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID109483917
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H28N6/c1-4-5-6-7-11-14-24(3)19(20-2)21-15-18-23-22-16-25(18)17-12-9-8-10-13-17/h4,8-10,12-13,16H,1,5-7,11,14-15H2,2-3H3,(H,20,21)
InChIKeyPBLOBWIUVGMQGH-UHFFFAOYSA-N
XLogP3.02
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109483220
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1,2-dimethyl-1-pent-4-enyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109498134
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109499066
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111288488
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482930
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499209
5-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxamide
CID 109483995

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 109483917) is 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C=CCCCCCN(C)/C(=N\C)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PBLOBWIUVGMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-4-5-6-7-11-14-24(3)19(20-2)21-15-18-23-22-16-25(18)17-12-9-8-10-13-17/h4,8-10,12-13,16H,1,5-7,11,14-15H2,2-3H3,(H,20,21).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 340.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109483917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).