1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride

C21H35Cl2N3O — CID 161300230

IUPAC1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
SMILESCC(=O)CN1CCC(CCN2CCN(c3ccc(C)cc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-18-3-5-21(6-4-18)24-15-13-22(14-16-24)10-7-20-8-11-23(12-9-20)17-19(2)25;;/h3-6,20H,7-17H2,1-2H3;2*1H
InChIKeyVHMWBJJEHDNFKP-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride

1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride (PubChem CID 161300230) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
PubChem CID161300230
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
SMILESCC(=O)CN1CCC(CCN2CCN(c3ccc(C)cc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-18-3-5-21(6-4-18)24-15-13-22(14-16-24)10-7-20-8-11-23(12-9-20)17-19(2)25;;/h3-6,20H,7-17H2,1-2H3;2*1H
InChIKeyVHMWBJJEHDNFKP-UHFFFAOYSA-N
XLogP3.65
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 157058108
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
1-[(Z)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazine
CID 782041
1-[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 172708338
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
1-[2-(1-methylpiperidin-4-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 143388333
4-[4-[2-[4-[3-(2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]butan-2-one
CID 142781297
[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 3042350
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The IUPAC name of 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride (CID 161300230) is 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride is CC(=O)CN1CCC(CCN2CCN(c3ccc(C)cc3)CC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The InChIKey is VHMWBJJEHDNFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-18-3-5-21(6-4-18)24-15-13-22(14-16-24)10-7-20-8-11-23(12-9-20)17-19(2)25;;/h3-6,20H,7-17H2,1-2H3;2*1H.
What are the key properties of 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride is sourced from PubChem (CID 161300230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).