[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride

C17H26Cl2N6O — CID 23285102

IUPAC[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
SMILESCN(CCN)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H24N6O.2ClH/c1-21(11-8-18)15-6-9-22(10-7-15)17(24)14-2-4-16(5-3-14)23-13-19-12-20-23;;/h2-5,12-13,15H,6-11,18H2,1H3;2*1H
InChIKeyCOHNOMBYUXTGPS-UHFFFAOYSA-N
MW401.34 g/mol
LogP1.61
Rot. Bonds5

About [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride

[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride (PubChem CID 23285102) has the molecular formula C17H26Cl2N6O and a molecular weight of 401.34 g/mol. Its IUPAC name is [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
PubChem CID23285102
Molecular FormulaC17H26Cl2N6O
Molecular Weight401.34 g/mol
Exact Mass400.15
IUPAC Name[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
SMILESCN(CCN)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H24N6O.2ClH/c1-21(11-8-18)15-6-9-22(10-7-15)17(24)14-2-4-16(5-3-14)23-13-19-12-20-23;;/h2-5,12-13,15H,6-11,18H2,1H3;2*1H
InChIKeyCOHNOMBYUXTGPS-UHFFFAOYSA-N
XLogP1.61
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride (CID 23285102) is [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride is CN(CCN)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1.Cl.Cl.
What is the InChIKey of [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The InChIKey is COHNOMBYUXTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2ClH/c1-21(11-8-18)15-6-9-22(10-7-15)17(24)14-2-4-16(5-3-14)23-13-19-12-20-23;;/h2-5,12-13,15H,6-11,18H2,1H3;2*1H.
What are the key properties of [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride has a molecular weight of 401.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 23285102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).