1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C20H31N5O3 — CID 111655424

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C20H31N5O3/c1-6-21-19(23-14-20(2,26)16-12-24-25(3)13-16)22-10-9-15-11-17(27-4)7-8-18(15)28-5/h7-8,11-13,26H,6,9-10,14H2,1-5H3,(H2,21,22,23)
InChIKeyLMVBLZSEDBSLSH-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.44
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111655424) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111655424
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C20H31N5O3/c1-6-21-19(23-14-20(2,26)16-12-24-25(3)13-16)22-10-9-15-11-17(27-4)7-8-18(15)28-5/h7-8,11-13,26H,6,9-10,14H2,1-5H3,(H2,21,22,23)
InChIKeyLMVBLZSEDBSLSH-UHFFFAOYSA-N
XLogP1.44
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656054
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419451
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111656100
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656998
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655675
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111655424) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is LMVBLZSEDBSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-6-21-19(23-14-20(2,26)16-12-24-25(3)13-16)22-10-9-15-11-17(27-4)7-8-18(15)28-5/h7-8,11-13,26H,6,9-10,14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111655424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).