1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine

C20H31N5O — CID 111904483

IUPAC1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)COCc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C20H31N5O/c1-3-21-20(22-11-7-13-25-14-8-12-24-25)23-15-18(2)16-26-17-19-9-5-4-6-10-19/h4-6,8-10,12,14,18H,3,7,11,13,15-17H2,1-2H3,(H2,21,22,23)
InChIKeyXFRJWUASPKPIHU-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.68
Rot. Bonds11

About 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904483) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904483
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)COCc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C20H31N5O/c1-3-21-20(22-11-7-13-25-14-8-12-24-25)23-15-18(2)16-26-17-19-9-5-4-6-10-19/h4-6,8-10,12,14,18H,3,7,11,13,15-17H2,1-2H3,(H2,21,22,23)
InChIKeyXFRJWUASPKPIHU-UHFFFAOYSA-N
XLogP2.68
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.68
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

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905826
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198913
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680787
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111849382
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
N-[2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927037
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904483) is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)COCc1ccccc1)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is XFRJWUASPKPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-21-20(22-11-7-13-25-14-8-12-24-25)23-15-18(2)16-26-17-19-9-5-4-6-10-19/h4-6,8-10,12,14,18H,3,7,11,13,15-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 357.50 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).