2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C19H27ClIN5 — CID 111640065

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H26ClN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyHTOXCXYLHRDONX-UHFFFAOYSA-N
MW487.82 g/mol
LogP3.52
Rot. Bonds7

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111640065) has the molecular formula C19H27ClIN5 and a molecular weight of 487.82 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111640065
Molecular FormulaC19H27ClIN5
Molecular Weight487.82 g/mol
Exact Mass487.10
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCc1cnn(C)c1.I
InChIInChI=1S/C19H26ClN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyHTOXCXYLHRDONX-UHFFFAOYSA-N
XLogP3.52
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.82
LogP ≤ 53.52
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-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111640148
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111640065) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HTOXCXYLHRDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5.HI/c1-3-21-18(22-10-7-15-12-24-25(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16;/h4-6,11-13H,3,7-10,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 487.82 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).