1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C18H28IN5 — CID 111659463

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCn1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-9-11-23-10-8-19-14-23)22-13-16(3)17-7-5-6-15(2)12-17;/h5-8,10,12,14,16H,4,9,11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMBDVIDVOCHMVFG-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.17
Rot. Bonds7

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659463) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659463
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCn1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-9-11-23-10-8-19-14-23)22-13-16(3)17-7-5-6-15(2)12-17;/h5-8,10,12,14,16H,4,9,11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMBDVIDVOCHMVFG-UHFFFAOYSA-N
XLogP3.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
CID 111622322
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111676998
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111660095
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111937717
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711634
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111659462
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111937514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659463) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccc(C)c1)NCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is MBDVIDVOCHMVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-20-18(21-9-11-23-10-8-19-14-23)22-13-16(3)17-7-5-6-15(2)12-17;/h5-8,10,12,14,16H,4,9,11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).