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

C18H30IN5 — CID 110978332

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCC(C)C.I
InChIInChI=1S/C18H29N5.HI/c1-4-19-18(21-13-11-14(2)3)20-12-7-10-17-22-15-8-5-6-9-16(15)23-17;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLAAYLJRZBNAVEP-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.71
Rot. Bonds8

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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978332) has the molecular formula C18H30IN5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978332
Molecular FormulaC18H30IN5
Molecular Weight443.38 g/mol
Exact Mass443.15
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCC(C)C.I
InChIInChI=1S/C18H29N5.HI/c1-4-19-18(21-13-11-14(2)3)20-12-7-10-17-22-15-8-5-6-9-16(15)23-17;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLAAYLJRZBNAVEP-UHFFFAOYSA-N
XLogP3.71
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689727
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978332) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCC(C)C.I.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is LAAYLJRZBNAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5.HI/c1-4-19-18(21-13-11-14(2)3)20-12-7-10-17-22-15-8-5-6-9-16(15)23-17;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 443.38 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).