1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine

C18H27N5 — CID 109497663

IUPAC1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H27N5/c1-5-6-9-13-22(4)18(19-3)20-12-14-23-15(2)21-16-10-7-8-11-17(16)23/h5,7-8,10-11H,1,6,9,12-14H2,2-4H3,(H,19,20)
InChIKeyLGQCMDIQJJSVKD-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.82
Rot. Bonds7

About 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine (PubChem CID 109497663) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
PubChem CID109497663
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H27N5/c1-5-6-9-13-22(4)18(19-3)20-12-14-23-15(2)21-16-10-7-8-11-17(16)23/h5,7-8,10-11H,1,6,9,12-14H2,2-4H3,(H,19,20)
InChIKeyLGQCMDIQJJSVKD-UHFFFAOYSA-N
XLogP2.82
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497650
1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110951556
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111307979
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-pent-4-enylguanidine
CID 109497601
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483900
1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382396
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
2-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-prop-2-enylguanidine
CID 136700060
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497567

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine (CID 109497663) is 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCn1c(C)nc2ccccc21.
What is the InChIKey of 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The InChIKey is LGQCMDIQJJSVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-6-9-13-22(4)18(19-3)20-12-14-23-15(2)21-16-10-7-8-11-17(16)23/h5,7-8,10-11H,1,6,9,12-14H2,2-4H3,(H,19,20).
What are the key properties of 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine has a molecular weight of 313.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).