[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride

C22H34Cl2N6O — CID 120833392

IUPAC[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCCN(CC)c1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H32N6O.2ClH/c1-3-12-26(4-2)19-7-5-18(6-8-19)22(29)27-13-9-17(10-14-27)21-25-24-20-16-23-11-15-28(20)21;;/h5-8,17,23H,3-4,9-16H2,1-2H3;2*1H
InChIKeyBOXSXDTUWUZFKF-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.48
Rot. Bonds6

About [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride

[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120833392) has the molecular formula C22H34Cl2N6O and a molecular weight of 469.46 g/mol. Its IUPAC name is [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120833392
Molecular FormulaC22H34Cl2N6O
Molecular Weight469.46 g/mol
Exact Mass468.22
IUPAC Name[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCCN(CC)c1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H32N6O.2ClH/c1-3-12-26(4-2)19-7-5-18(6-8-19)22(29)27-13-9-17(10-14-27)21-25-24-20-16-23-11-15-28(20)21;;/h5-8,17,23H,3-4,9-16H2,1-2H3;2*1H
InChIKeyBOXSXDTUWUZFKF-UHFFFAOYSA-N
XLogP3.48
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(ethylsulfanylmethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823348
[3-(dimethylamino)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823752
[4-(3-methylpyrazol-1-yl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823365
[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823399
1,3-benzodioxol-5-yl-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823239
(4-fluoro-3-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120822901
[4-(dimethylamino)-2-fluorophenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823974
1-(4-ethylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120824300
(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
(5-bromothiophen-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823172
1-(4-methylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120823732
1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride
CID 120824113

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride (CID 120833392) is [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride is CCCN(CC)c1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.Cl.
What is the InChIKey of [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is BOXSXDTUWUZFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.2ClH/c1-3-12-26(4-2)19-7-5-18(6-8-19)22(29)27-13-9-17(10-14-27)21-25-24-20-16-23-11-15-28(20)21;;/h5-8,17,23H,3-4,9-16H2,1-2H3;2*1H.
What are the key properties of [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 469.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120833392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).