1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine

C20H32N6O — CID 111492000

IUPAC1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)NC(C)CC
InChIInChI=1S/C20H32N6O/c1-5-16(3)24-20(22-13-14-26-15-23-25-19(26)6-2)21-12-11-17-7-9-18(27-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3,(H2,21,22,24)
InChIKeyXKANKXXLXUTHKG-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.43
Rot. Bonds10

About 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine

1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111492000) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111492000
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)NC(C)CC
InChIInChI=1S/C20H32N6O/c1-5-16(3)24-20(22-13-14-26-15-23-25-19(26)6-2)21-12-11-17-7-9-18(27-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3,(H2,21,22,24)
InChIKeyXKANKXXLXUTHKG-UHFFFAOYSA-N
XLogP2.43
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.43
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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111700218
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111700342
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
1-butan-2-yl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111492115
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine
CID 111698913
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111492000) is 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine is CCc1nncn1CCN/C(=N\CCc1ccc(OC)cc1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is XKANKXXLXUTHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-5-16(3)24-20(22-13-14-26-15-23-25-19(26)6-2)21-12-11-17-7-9-18(27-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine?
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111492000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).