2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine

C21H32N6O — CID 111541814

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1ccc(CN(C)/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1
InChIInChI=1S/C21H32N6O/c1-5-17-8-10-18(11-9-17)15-26(3)21(22-13-19-7-6-12-28-19)23-14-20-25-24-16(2)27(20)4/h8-11,19H,5-7,12-15H2,1-4H3,(H,22,23)
InChIKeyLFYFGGQXAUVFKE-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.44
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111541814) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111541814
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1ccc(CN(C)/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1
InChIInChI=1S/C21H32N6O/c1-5-17-8-10-18(11-9-17)15-26(3)21(22-13-19-7-6-12-28-19)23-14-20-25-24-16(2)27(20)4/h8-11,19H,5-7,12-15H2,1-4H3,(H,22,23)
InChIKeyLFYFGGQXAUVFKE-UHFFFAOYSA-N
XLogP2.44
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 119132082
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541466
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
4-benzyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111493314
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111282873
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111541157
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111655211

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111541814) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine is CCc1ccc(CN(C)/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is LFYFGGQXAUVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-5-17-8-10-18(11-9-17)15-26(3)21(22-13-19-7-6-12-28-19)23-14-20-25-24-16(2)27(20)4/h8-11,19H,5-7,12-15H2,1-4H3,(H,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 384.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).