5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride

C21H34Cl2N6O2 — CID 154892214

IUPAC5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCN(C(=O)c3ccc(CN)cc3)C2)nn(CCN(C)C)c1=O.Cl.Cl
InChIInChI=1S/C21H32N6O2.2ClH/c1-4-26-19(23-27(21(26)29)13-12-24(2)3)18-6-5-11-25(15-18)20(28)17-9-7-16(14-22)8-10-17;;/h7-10,18H,4-6,11-15,22H2,1-3H3;2*1H
InChIKeyAYKWUMKHSKVOHG-UHFFFAOYSA-N
MW473.45 g/mol
LogP1.95
Rot. Bonds7

About 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride

5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154892214) has the molecular formula C21H34Cl2N6O2 and a molecular weight of 473.45 g/mol. Its IUPAC name is 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154892214
Molecular FormulaC21H34Cl2N6O2
Molecular Weight473.45 g/mol
Exact Mass472.21
IUPAC Name5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCN(C(=O)c3ccc(CN)cc3)C2)nn(CCN(C)C)c1=O.Cl.Cl
InChIInChI=1S/C21H32N6O2.2ClH/c1-4-26-19(23-27(21(26)29)13-12-24(2)3)18-6-5-11-25(15-18)20(28)17-9-7-16(14-22)8-10-17;;/h7-10,18H,4-6,11-15,22H2,1-3H3;2*1H
InChIKeyAYKWUMKHSKVOHG-UHFFFAOYSA-N
XLogP1.95
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride (CID 154892214) is 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride is CCn1c(C2CCCN(C(=O)c3ccc(CN)cc3)C2)nn(CCN(C)C)c1=O.Cl.Cl.
What is the InChIKey of 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is AYKWUMKHSKVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.2ClH/c1-4-26-19(23-27(21(26)29)13-12-24(2)3)18-6-5-11-25(15-18)20(28)17-9-7-16(14-22)8-10-17;;/h7-10,18H,4-6,11-15,22H2,1-3H3;2*1H.
What are the key properties of 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride?
5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 473.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154892214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).