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

C18H26ClN5 — CID 111954569

IUPAC1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C18H26ClN5/c1-5-20-17(21-12-16-9-10-23-24(16)4)22-13-18(2,3)14-7-6-8-15(19)11-14/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyFGYXLUBUEWEAIF-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.11
Rot. Bonds6

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

1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954569) has the molecular formula C18H26ClN5 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954569
Molecular FormulaC18H26ClN5
Molecular Weight347.89 g/mol
Exact Mass347.19
IUPAC Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C18H26ClN5/c1-5-20-17(21-12-16-9-10-23-24(16)4)22-13-18(2,3)14-7-6-8-15(19)11-14/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyFGYXLUBUEWEAIF-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.11
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'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956066
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954198
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953833
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151672
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
2-[[[[2-(3-chlorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365320
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687456
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954569) is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is FGYXLUBUEWEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5/c1-5-20-17(21-12-16-9-10-23-24(16)4)22-13-18(2,3)14-7-6-8-15(19)11-14/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 347.89 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).