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

C18H27ClIN5 — CID 111956066

IUPAC1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN5.HI/c1-5-20-17(21-12-16-10-11-23-24(16)4)22-13-18(2,3)14-6-8-15(19)9-7-14;/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyRFVQUBQVBHDTFJ-UHFFFAOYSA-N
MW475.81 g/mol
LogP3.72
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111956066) has the molecular formula C18H27ClIN5 and a molecular weight of 475.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111956066
Molecular FormulaC18H27ClIN5
Molecular Weight475.81 g/mol
Exact Mass475.10
IUPAC Name1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C18H26ClN5.HI/c1-5-20-17(21-12-16-10-11-23-24(16)4)22-13-18(2,3)14-6-8-15(19)9-7-14;/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyRFVQUBQVBHDTFJ-UHFFFAOYSA-N
XLogP3.72
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 53.72
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-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954569
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954198
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151672
tert-butyl N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885646
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111956066) is 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RFVQUBQVBHDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5.HI/c1-5-20-17(21-12-16-10-11-23-24(16)4)22-13-18(2,3)14-6-8-15(19)9-7-14;/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.81 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111956066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).