1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C19H30N6O — CID 111239657

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N/Cc1ccnc(-n2cccn2)c1)NCC
InChIInChI=1S/C19H30N6O/c1-3-5-13-26-14-7-9-22-19(20-4-2)23-16-17-8-11-21-18(15-17)25-12-6-10-24-25/h6,8,10-12,15H,3-5,7,9,13-14,16H2,1-2H3,(H2,20,22,23)
InChIKeyILMHTCWGRGZYSP-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.53
Rot. Bonds11

About 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111239657) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111239657
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N/Cc1ccnc(-n2cccn2)c1)NCC
InChIInChI=1S/C19H30N6O/c1-3-5-13-26-14-7-9-22-19(20-4-2)23-16-17-8-11-21-18(15-17)25-12-6-10-24-25/h6,8,10-12,15H,3-5,7,9,13-14,16H2,1-2H3,(H2,20,22,23)
InChIKeyILMHTCWGRGZYSP-UHFFFAOYSA-N
XLogP2.53
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.53
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-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111692115
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111372341
1-cyclohexyl-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110956930
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111605132
1-(3-ethoxypropyl)-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111224008
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871173
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111381056

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111239657) is 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCCCOCCCN/C(=N/Cc1ccnc(-n2cccn2)c1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is ILMHTCWGRGZYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-3-5-13-26-14-7-9-22-19(20-4-2)23-16-17-8-11-21-18(15-17)25-12-6-10-24-25/h6,8,10-12,15H,3-5,7,9,13-14,16H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111239657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).