3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C18H28IN5 — CID 109497650

IUPAC3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCn1cnc2ccccc21.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-8-13-22(3)18(19-2)20-12-9-14-23-15-21-16-10-6-7-11-17(16)23;/h4,6-7,10-11,15H,1,5,8-9,12-14H2,2-3H3,(H,19,20);1H
InChIKeyROKXZHXQGLPMFR-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.52
Rot. Bonds8

About 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497650) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497650
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCn1cnc2ccccc21.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-8-13-22(3)18(19-2)20-12-9-14-23-15-21-16-10-6-7-11-17(16)23;/h4,6-7,10-11,15H,1,5,8-9,12-14H2,2-3H3,(H,19,20);1H
InChIKeyROKXZHXQGLPMFR-UHFFFAOYSA-N
XLogP3.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497663
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422853
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497567
1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248386
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499209
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
1,2-dimethyl-1-pent-4-enyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109497726
N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211637

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497650) is 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCCn1cnc2ccccc21.I.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is ROKXZHXQGLPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-5-8-13-22(3)18(19-2)20-12-9-14-23-15-21-16-10-6-7-11-17(16)23;/h4,6-7,10-11,15H,1,5,8-9,12-14H2,2-3H3,(H,19,20);1H.
What are the key properties of 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).