butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride

C22H38Cl3N3O2 — CID 140563419

IUPACbutyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
SMILESCCCCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H35N3O2.3ClH/c1-2-3-17-27-22(26)19-23-11-9-21(10-12-23)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20;;;/h4-8,21H,2-3,9-19H2,1H3;3*1H
InChIKeyAZIIKFJZAGQZJQ-UHFFFAOYSA-N
MW482.92 g/mol
LogP3.88
Rot. Bonds8

About butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride

butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride (PubChem CID 140563419) has the molecular formula C22H38Cl3N3O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride.

Molecular Properties

Compound Namebutyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
PubChem CID140563419
Molecular FormulaC22H38Cl3N3O2
Molecular Weight482.92 g/mol
Exact Mass481.20
IUPAC Namebutyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
SMILESCCCCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H35N3O2.3ClH/c1-2-3-17-27-22(26)19-23-11-9-21(10-12-23)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20;;;/h4-8,21H,2-3,9-19H2,1H3;3*1H
InChIKeyAZIIKFJZAGQZJQ-UHFFFAOYSA-N
XLogP3.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-benzyl-4-cyclopropylpiperazine
CID 69195043
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 54502830
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride?
The IUPAC name of butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride (CID 140563419) is butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride.
What is the SMILES notation for butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride?
The canonical SMILES for butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride is CCCCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride?
The InChIKey is AZIIKFJZAGQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.3ClH/c1-2-3-17-27-22(26)19-23-11-9-21(10-12-23)25-15-13-24(14-16-25)18-20-7-5-4-6-8-20;;;/h4-8,21H,2-3,9-19H2,1H3;3*1H.
What are the key properties of butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride?
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride has a molecular weight of 482.92 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride is sourced from PubChem (CID 140563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).