2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C18H27ClIN5 — CID 111176381

IUPAC2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C18H26ClN5.HI/c1-4-20-18(22-13-16-7-5-8-17(19)12-16)21-9-6-10-24-15(3)11-14(2)23-24;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCYRACNBVVRYHSR-UHFFFAOYSA-N
MW475.81 g/mol
LogP3.92
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111176381) has the molecular formula C18H27ClIN5 and a molecular weight of 475.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111176381
Molecular FormulaC18H27ClIN5
Molecular Weight475.81 g/mol
Exact Mass475.10
IUPAC Name2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C18H26ClN5.HI/c1-4-20-18(22-13-16-7-5-8-17(19)12-16)21-9-6-10-24-15(3)11-14(2)23-24;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCYRACNBVVRYHSR-UHFFFAOYSA-N
XLogP3.92
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111278832
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111279683
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111280754
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111279708
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111278362
N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111279348

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111176381) is 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CYRACNBVVRYHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5.HI/c1-4-20-18(22-13-16-7-5-8-17(19)12-16)21-9-6-10-24-15(3)11-14(2)23-24;/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 475.81 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).