1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine

C18H28N6 — CID 118165413

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCCc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C18H28N6/c1-3-14-4-6-15(7-5-14)8-11-23(2)16-9-12-24(13-10-16)18-20-17(19)21-22-18/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21,22)
InChIKeyKCPPNISJBNUOCB-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.09
Rot. Bonds6

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118165413) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
PubChem CID118165413
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCCc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C18H28N6/c1-3-14-4-6-15(7-5-14)8-11-23(2)16-9-12-24(13-10-16)18-20-17(19)21-22-18/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21,22)
InChIKeyKCPPNISJBNUOCB-UHFFFAOYSA-N
XLogP2.09
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine (CID 118165413) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine is CCc1ccc(CCN(C)C2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is KCPPNISJBNUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-3-14-4-6-15(7-5-14)8-11-23(2)16-9-12-24(13-10-16)18-20-17(19)21-22-18/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 328.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).