1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H29N5 — CID 111208815

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H29N5/c1-22-21(23-14-12-18-8-3-2-4-9-18)24-16-19-10-5-6-11-20(19)17-26-15-7-13-25-26/h5-8,10-11,13,15H,2-4,9,12,14,16-17H2,1H3,(H2,22,23,24)
InChIKeyYMNDMWMAVOVTDN-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.49
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111208815) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111208815
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H29N5/c1-22-21(23-14-12-18-8-3-2-4-9-18)24-16-19-10-5-6-11-20(19)17-26-15-7-13-25-26/h5-8,10-11,13,15H,2-4,9,12,14,16-17H2,1H3,(H2,22,23,24)
InChIKeyYMNDMWMAVOVTDN-UHFFFAOYSA-N
XLogP3.49
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208814
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111209668
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111208880
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111793714
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793715
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111208815) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YMNDMWMAVOVTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-22-21(23-14-12-18-8-3-2-4-9-18)24-16-19-10-5-6-11-20(19)17-26-15-7-13-25-26/h5-8,10-11,13,15H,2-4,9,12,14,16-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111208815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).