1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine

C22H37N7 — CID 111509869

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)NC(C)C(C)C
InChIInChI=1S/C22H37N7/c1-6-21-27-25-17-29(21)16-14-24-22(26-19(4)18(2)3)23-13-10-15-28(5)20-11-8-7-9-12-20/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3,(H2,23,24,26)
InChIKeyCWNGYKUTGRXVQD-UHFFFAOYSA-N
MW399.59 g/mol
LogP2.95
Rot. Bonds11

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111509869) has the molecular formula C22H37N7 and a molecular weight of 399.59 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
PubChem CID111509869
Molecular FormulaC22H37N7
Molecular Weight399.59 g/mol
Exact Mass399.31
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)NC(C)C(C)C
InChIInChI=1S/C22H37N7/c1-6-21-27-25-17-29(21)16-14-24-22(26-19(4)18(2)3)23-13-10-15-28(5)20-11-8-7-9-12-20/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3,(H2,23,24,26)
InChIKeyCWNGYKUTGRXVQD-UHFFFAOYSA-N
XLogP2.95
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 111493518
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111510698
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111700066
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111512662
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
1-[3-(N-ethylanilino)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111518922
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine (CID 111509869) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine is CCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)NC(C)C(C)C.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is CWNGYKUTGRXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7/c1-6-21-27-25-17-29(21)16-14-24-22(26-19(4)18(2)3)23-13-10-15-28(5)20-11-8-7-9-12-20/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 399.59 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111509869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).