1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C20H31N5O — CID 111906747

IUPAC1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCCn1cccn1
InChIInChI=1S/C20H31N5O/c1-4-21-20(22-10-6-12-25-13-7-11-24-25)23-15-18-8-5-9-19(14-18)26-16-17(2)3/h5,7-9,11,13-14,17H,4,6,10,12,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyYPHOLOQQNKPLBI-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.06
Rot. Bonds10

About 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906747) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906747
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCCn1cccn1
InChIInChI=1S/C20H31N5O/c1-4-21-20(22-10-6-12-25-13-7-11-24-25)23-15-18-8-5-9-19(14-18)26-16-17(2)3/h5,7-9,11,13-14,17H,4,6,10,12,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyYPHOLOQQNKPLBI-UHFFFAOYSA-N
XLogP3.06
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
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

N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111905144
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906776
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905656
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904505
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614495

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111906747) is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is YPHOLOQQNKPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-4-21-20(22-10-6-12-25-13-7-11-24-25)23-15-18-8-5-9-19(14-18)26-16-17(2)3/h5,7-9,11,13-14,17H,4,6,10,12,15-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).