ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate

C19H27ClN2O3 — CID 57439165

IUPACethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O3/c1-2-25-19(24)7-5-3-4-6-18(23)22-14-12-21(13-15-22)17-10-8-16(20)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyZFBINFRXVNVTKM-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.50
Rot. Bonds8

About ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate

ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate (PubChem CID 57439165) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
PubChem CID57439165
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nameethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O3/c1-2-25-19(24)7-5-3-4-6-18(23)22-14-12-21(13-15-22)17-10-8-16(20)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyZFBINFRXVNVTKM-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
7-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]heptanamide
CID 119871471
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
ethyl 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 46056192
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate?
The IUPAC name of ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate (CID 57439165) is ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate?
The canonical SMILES for ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate?
The InChIKey is ZFBINFRXVNVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-2-25-19(24)7-5-3-4-6-18(23)22-14-12-21(13-15-22)17-10-8-16(20)9-11-17/h8-11H,2-7,12-15H2,1H3.
What are the key properties of ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate?
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate has a molecular weight of 366.89 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate is sourced from PubChem (CID 57439165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).