1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine

C21H33N5O2 — CID 111502259

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N5O2/c1-6-22-21(23-11-8-12-26-17(3)13-16(2)25-26)24-15-18(4)28-20-10-7-9-19(14-20)27-5/h7,9-10,13-14,18H,6,8,11-12,15H2,1-5H3,(H2,22,23,24)
InChIKeyTZUCXXQZBYBDLB-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.92
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine (PubChem CID 111502259) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
PubChem CID111502259
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N5O2/c1-6-22-21(23-11-8-12-26-17(3)13-16(2)25-26)24-15-18(4)28-20-10-7-9-19(14-20)27-5/h7,9-10,13-14,18H,6,8,11-12,15H2,1-5H3,(H2,22,23,24)
InChIKeyTZUCXXQZBYBDLB-UHFFFAOYSA-N
XLogP2.92
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921
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-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111778581
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine (CID 111502259) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The InChIKey is TZUCXXQZBYBDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-6-22-21(23-11-8-12-26-17(3)13-16(2)25-26)24-15-18(4)28-20-10-7-9-19(14-20)27-5/h7,9-10,13-14,18H,6,8,11-12,15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111502259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).