1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C21H30N4O — CID 111193974

IUPAC1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCCCOc1ccc(CCN/C(=N/C)NCCc2ccccn2)cc1
InChIInChI=1S/C21H30N4O/c1-3-4-17-26-20-10-8-18(9-11-20)12-15-24-21(22-2)25-16-13-19-7-5-6-14-23-19/h5-11,14H,3-4,12-13,15-17H2,1-2H3,(H2,22,24,25)
InChIKeyJNUNPGACRUQCRK-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.21
Rot. Bonds10

About 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193974) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193974
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCCCOc1ccc(CCN/C(=N/C)NCCc2ccccn2)cc1
InChIInChI=1S/C21H30N4O/c1-3-4-17-26-20-10-8-18(9-11-20)12-15-24-21(22-2)25-16-13-19-7-5-6-14-23-19/h5-11,14H,3-4,12-13,15-17H2,1-2H3,(H2,22,24,25)
InChIKeyJNUNPGACRUQCRK-UHFFFAOYSA-N
XLogP3.21
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111499327
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193143
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344883
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782062
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
1-(5-methoxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191752
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193681
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111193974) is 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is CCCCOc1ccc(CCN/C(=N/C)NCCc2ccccn2)cc1.
What is the InChIKey of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is JNUNPGACRUQCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-4-17-26-20-10-8-18(9-11-20)12-15-24-21(22-2)25-16-13-19-7-5-6-14-23-19/h5-11,14H,3-4,12-13,15-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).