1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

C17H28IN5 — CID 110978308

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C17H27N5.HI/c1-4-18-17(19-11-9-13(2)3)20-12-10-16-21-14-7-5-6-8-15(14)22-16;/h5-8,13H,4,9-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyDCLVUVXABXPPIP-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.32
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978308) has the molecular formula C17H28IN5 and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978308
Molecular FormulaC17H28IN5
Molecular Weight429.35 g/mol
Exact Mass429.14
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C17H27N5.HI/c1-4-18-17(19-11-9-13(2)3)20-12-10-16-21-14-7-5-6-8-15(14)22-16;/h5-8,13H,4,9-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyDCLVUVXABXPPIP-UHFFFAOYSA-N
XLogP3.32
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111942099
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682541
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278670
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (CID 110978308) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is DCLVUVXABXPPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.HI/c1-4-18-17(19-11-9-13(2)3)20-12-10-16-21-14-7-5-6-8-15(14)22-16;/h5-8,13H,4,9-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).