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

C21H32N6O2 — CID 111657710

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1ccc(C)cc1C(C)N/C(=N/Cc1nnc(C)n1C)NCC1CCCO1
InChIInChI=1S/C21H32N6O2/c1-14-8-9-19(28-5)18(11-14)15(2)24-21(22-12-17-7-6-10-29-17)23-13-20-26-25-16(3)27(20)4/h8-9,11,15,17H,6-7,10,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyBVJHBIRNWJIBFR-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.42
Rot. Bonds7

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111657710) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111657710
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1ccc(C)cc1C(C)N/C(=N/Cc1nnc(C)n1C)NCC1CCCO1
InChIInChI=1S/C21H32N6O2/c1-14-8-9-19(28-5)18(11-14)15(2)24-21(22-12-17-7-6-10-29-17)23-13-20-26-25-16(3)27(20)4/h8-9,11,15,17H,6-7,10,12-13H2,1-5H3,(H2,22,23,24)
InChIKeyBVJHBIRNWJIBFR-UHFFFAOYSA-N
XLogP2.42
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111542107
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
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
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-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111537493
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-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111860391
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111657033
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111657710) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is COc1ccc(C)cc1C(C)N/C(=N/Cc1nnc(C)n1C)NCC1CCCO1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is BVJHBIRNWJIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-14-8-9-19(28-5)18(11-14)15(2)24-21(22-12-17-7-6-10-29-17)23-13-20-26-25-16(3)27(20)4/h8-9,11,15,17H,6-7,10,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 400.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111657710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).