1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

C18H27N5O — CID 111641472

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1
InChIInChI=1S/C18H27N5O/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyGTZYBWXCMVPEBE-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.25
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111641472) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111641472
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1
InChIInChI=1S/C18H27N5O/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyGTZYBWXCMVPEBE-UHFFFAOYSA-N
XLogP2.25
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640550
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111641141
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640944
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (CID 111641472) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is GTZYBWXCMVPEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111641472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).