2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H28N6O — CID 111990081

IUPAC2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ncnn1C
InChIInChI=1S/C18H28N6O/c1-14(2)12-25-16-7-5-15(6-8-16)9-10-20-18(19-3)21-11-17-22-13-23-24(17)4/h5-8,13-14H,9-12H2,1-4H3,(H2,19,20,21)
InChIKeyUKGMHOWNZWTVOQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.76
Rot. Bonds8

About 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111990081) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111990081
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ncnn1C
InChIInChI=1S/C18H28N6O/c1-14(2)12-25-16-7-5-15(6-8-16)9-10-20-18(19-3)21-11-17-22-13-23-24(17)4/h5-8,13-14H,9-12H2,1-4H3,(H2,19,20,21)
InChIKeyUKGMHOWNZWTVOQ-UHFFFAOYSA-N
XLogP1.76
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111991152
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111985377
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(4-phenylmethoxyphenoxy)butyl]guanidine;hydroiodide
CID 111706964
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111705093
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707431
4-methoxy-N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111705447
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111990081) is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is UKGMHOWNZWTVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-14(2)12-25-16-7-5-15(6-8-16)9-10-20-18(19-3)21-11-17-22-13-23-24(17)4/h5-8,13-14H,9-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).