1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

C22H26N6 — CID 111081550

IUPAC1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCC1CCC1
InChIInChI=1S/C22H26N6/c23-22(25-12-17-4-3-5-17)26-13-20-6-1-2-7-21(20)19-10-8-18(9-11-19)14-28-16-24-15-27-28/h1-2,6-11,15-17H,3-5,12-14H2,(H3,23,25,26)
InChIKeyJQZVMGPFBWPMOE-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.20
Rot. Bonds7

About 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (PubChem CID 111081550) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
PubChem CID111081550
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCC1CCC1
InChIInChI=1S/C22H26N6/c23-22(25-12-17-4-3-5-17)26-13-20-6-1-2-7-21(20)19-10-8-18(9-11-19)14-28-16-24-15-27-28/h1-2,6-11,15-17H,3-5,12-14H2,(H3,23,25,26)
InChIKeyJQZVMGPFBWPMOE-UHFFFAOYSA-N
XLogP3.20
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.20
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-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081543
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081545
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111089242
N-(cyclopentylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 62071913
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
2-methyl-1-prop-2-enyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 110980057

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (CID 111081550) is 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is N/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The InChIKey is JQZVMGPFBWPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c23-22(25-12-17-4-3-5-17)26-13-20-6-1-2-7-21(20)19-10-8-18(9-11-19)14-28-16-24-15-27-28/h1-2,6-11,15-17H,3-5,12-14H2,(H3,23,25,26).
What are the key properties of 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine has a molecular weight of 374.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111081550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).