1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride

C13H25Cl2N5O — CID 156840383

IUPAC1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride
SMILESCN(C)C1CCN(C(=O)CCc2ncnn2C)CC1.Cl.Cl
InChIInChI=1S/C13H23N5O.2ClH/c1-16(2)11-6-8-18(9-7-11)13(19)5-4-12-14-10-15-17(12)3;;/h10-11H,4-9H2,1-3H3;2*1H
InChIKeyFUHYMEAJUYRSFK-UHFFFAOYSA-N
MW338.28 g/mol
LogP1.14
Rot. Bonds4

About 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride

1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride (PubChem CID 156840383) has the molecular formula C13H25Cl2N5O and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride
PubChem CID156840383
Molecular FormulaC13H25Cl2N5O
Molecular Weight338.28 g/mol
Exact Mass337.14
IUPAC Name1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride
SMILESCN(C)C1CCN(C(=O)CCc2ncnn2C)CC1.Cl.Cl
InChIInChI=1S/C13H23N5O.2ClH/c1-16(2)11-6-8-18(9-7-11)13(19)5-4-12-14-10-15-17(12)3;;/h10-11H,4-9H2,1-3H3;2*1H
InChIKeyFUHYMEAJUYRSFK-UHFFFAOYSA-N
XLogP1.14
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride (CID 156840383) is 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride is CN(C)C1CCN(C(=O)CCc2ncnn2C)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride?
The InChIKey is FUHYMEAJUYRSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.2ClH/c1-16(2)11-6-8-18(9-7-11)13(19)5-4-12-14-10-15-17(12)3;;/h10-11H,4-9H2,1-3H3;2*1H.
What are the key properties of 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride?
1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride has a molecular weight of 338.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 156840383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).