1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C18H26IN5 — CID 111856253

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCn1ccnc1.I
InChIInChI=1S/C18H25N5.HI/c1-2-20-17(21-11-13-23-12-10-19-15-23)22-14-18(8-9-18)16-6-4-3-5-7-16;/h3-7,10,12,15H,2,8-9,11,13-14H2,1H3,(H2,20,21,22);1H
InChIKeyIZSPFVCVALXLCY-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.79
Rot. Bonds7

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856253) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111856253
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCn1ccnc1.I
InChIInChI=1S/C18H25N5.HI/c1-2-20-17(21-11-13-23-12-10-19-15-23)22-14-18(8-9-18)16-6-4-3-5-7-16;/h3-7,10,12,15H,2,8-9,11,13-14H2,1H3,(H2,20,21,22);1H
InChIKeyIZSPFVCVALXLCY-UHFFFAOYSA-N
XLogP2.79
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.79
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

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111572402
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 110970281
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856812
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111676998
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111852795
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111701208
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111949114
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856253) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CC1)NCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is IZSPFVCVALXLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-2-20-17(21-11-13-23-12-10-19-15-23)22-14-18(8-9-18)16-6-4-3-5-7-16;/h3-7,10,12,15H,2,8-9,11,13-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 2.79, 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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).