2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C20H26ClIN6S — CID 109423011

IUPAC2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)n1cccn1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H25ClN6S.HI/c1-4-22-20(26(3)13-18-14-28-15(2)25-18)23-12-19(27-11-5-10-24-27)16-6-8-17(21)9-7-16;/h5-11,14,19H,4,12-13H2,1-3H3,(H,22,23);1H
InChIKeyUNAKYBDWDVNMMR-UHFFFAOYSA-N
MW544.89 g/mol
LogP4.61
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423011) has the molecular formula C20H26ClIN6S and a molecular weight of 544.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423011
Molecular FormulaC20H26ClIN6S
Molecular Weight544.89 g/mol
Exact Mass544.07
IUPAC Name2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)n1cccn1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H25ClN6S.HI/c1-4-22-20(26(3)13-18-14-28-15(2)25-18)23-12-19(27-11-5-10-24-27)16-6-8-17(21)9-7-16;/h5-11,14,19H,4,12-13H2,1-3H3,(H,22,23);1H
InChIKeyUNAKYBDWDVNMMR-UHFFFAOYSA-N
XLogP4.61
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423164
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423755
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422567
4-chloro-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]benzamide
CID 109421326
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423011) is 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(Cl)cc1)n1cccn1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UNAKYBDWDVNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S.HI/c1-4-22-20(26(3)13-18-14-28-15(2)25-18)23-12-19(27-11-5-10-24-27)16-6-8-17(21)9-7-16;/h5-11,14,19H,4,12-13H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 544.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).