3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C18H28N6 — CID 111514338

IUPAC3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)Cc1ccccc1C
InChIInChI=1S/C18H28N6/c1-4-19-18(20-11-7-8-12-24-14-21-22-15-24)23(3)13-17-10-6-5-9-16(17)2/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyQTGILXMPIFCTQN-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.46
Rot. Bonds8

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111514338) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111514338
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)N(C)Cc1ccccc1C
InChIInChI=1S/C18H28N6/c1-4-19-18(20-11-7-8-12-24-14-21-22-15-24)23(3)13-17-10-6-5-9-16(17)2/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyQTGILXMPIFCTQN-UHFFFAOYSA-N
XLogP2.46
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286884
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111515525
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286945
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111286944
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111287007

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111514338) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)N(C)Cc1ccccc1C.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is QTGILXMPIFCTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-4-19-18(20-11-7-8-12-24-14-21-22-15-24)23(3)13-17-10-6-5-9-16(17)2/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 328.46 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).