1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C21H28N6 — CID 111516249

IUPAC1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1cccc2ccccc12
InChIInChI=1S/C21H28N6/c1-3-22-21(23-13-6-7-14-27-15-24-25-16-27)26-17(2)19-12-8-10-18-9-4-5-11-20(18)19/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyRZVCURUTRIFBBZ-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.53
Rot. Bonds8

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

1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111516249) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111516249
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1cccc2ccccc12
InChIInChI=1S/C21H28N6/c1-3-22-21(23-13-6-7-14-27-15-24-25-16-27)26-17(2)19-12-8-10-18-9-4-5-11-20(18)19/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyRZVCURUTRIFBBZ-UHFFFAOYSA-N
XLogP3.53
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111516249) is 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)NC(C)c1cccc2ccccc12.
What is the InChIKey of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is RZVCURUTRIFBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-3-22-21(23-13-6-7-14-27-15-24-25-16-27)26-17(2)19-12-8-10-18-9-4-5-11-20(18)19/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 364.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111516249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).