2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

C17H28IN5 — CID 111150183

IUPAC2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C17H27N5.HI/c1-4-6-11-19-17(18-5-2)20-12-13-22-14(3)21-15-9-7-8-10-16(15)22;/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyAAXRMCLVIGMUCC-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.32
Rot. Bonds7

About 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111150183) has the molecular formula C17H28IN5 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111150183
Molecular FormulaC17H28IN5
Molecular Weight429.35 g/mol
Exact Mass429.14
IUPAC Name2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C17H27N5.HI/c1-4-6-11-19-17(18-5-2)20-12-13-22-14(3)21-15-9-7-8-10-16(15)22;/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyAAXRMCLVIGMUCC-UHFFFAOYSA-N
XLogP3.32
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111499613
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351731
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352143
1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921710
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 111150183) is 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCC)NCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AAXRMCLVIGMUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.HI/c1-4-6-11-19-17(18-5-2)20-12-13-22-14(3)21-15-9-7-8-10-16(15)22;/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111150183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).