1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C18H28N6O — CID 111706809

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H28N6O/c1-5-19-18(21-12-17-22-13-23-24(17)4)20-11-10-15-6-8-16(9-7-15)25-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyOLCOTIMWTFZJFJ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.90
Rot. Bonds8

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

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 111706809) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID111706809
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H28N6O/c1-5-19-18(21-12-17-22-13-23-24(17)4)20-11-10-15-6-8-16(9-7-15)25-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyOLCOTIMWTFZJFJ-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111707653
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706667
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707041
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 111706809) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is OLCOTIMWTFZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-5-19-18(21-12-17-22-13-23-24(17)4)20-11-10-15-6-8-16(9-7-15)25-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111706809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).