1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine

C18H26ClN5O — CID 111308560

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN5O/c1-3-20-18(21-10-4-12-24-13-5-11-22-24)23(2)14-15-25-17-8-6-16(19)7-9-17/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,20,21)
InChIKeyOYVYRTVRZDHEBW-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.90
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111308560) has the molecular formula C18H26ClN5O and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111308560
Molecular FormulaC18H26ClN5O
Molecular Weight363.89 g/mol
Exact Mass363.18
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN5O/c1-3-20-18(21-10-4-12-24-13-5-11-22-24)23(2)14-15-25-17-8-6-16(19)7-9-17/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,20,21)
InChIKeyOYVYRTVRZDHEBW-UHFFFAOYSA-N
XLogP2.90
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308251
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111308338
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111308560) is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1cccn1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is OYVYRTVRZDHEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O/c1-3-20-18(21-10-4-12-24-13-5-11-22-24)23(2)14-15-25-17-8-6-16(19)7-9-17/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 363.89 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111308560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).