2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate

C26H32Cl2N2O3 — CID 19776548

IUPAC2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate
SMILESCCC(C(=O)OCCN1CCN(C(=O)C(CC)c2ccccc2Cl)CC1)c1ccccc1Cl
InChIInChI=1S/C26H32Cl2N2O3/c1-3-19(21-9-5-7-11-23(21)27)25(31)30-15-13-29(14-16-30)17-18-33-26(32)20(4-2)22-10-6-8-12-24(22)28/h5-12,19-20H,3-4,13-18H2,1-2H3
InChIKeyVFYYSAHMLSAXCK-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.37
Rot. Bonds9

About 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate

2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate (PubChem CID 19776548) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate
PubChem CID19776548
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate
SMILESCCC(C(=O)OCCN1CCN(C(=O)C(CC)c2ccccc2Cl)CC1)c1ccccc1Cl
InChIInChI=1S/C26H32Cl2N2O3/c1-3-19(21-9-5-7-11-23(21)27)25(31)30-15-13-29(14-16-30)17-18-33-26(32)20(4-2)22-10-6-8-12-24(22)28/h5-12,19-20H,3-4,13-18H2,1-2H3
InChIKeyVFYYSAHMLSAXCK-UHFFFAOYSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-2-ethylbenzene
CID 19776566
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
2-(2-chlorophenyl)butanoate
CID 22456439
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839368
2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119839292
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 56686977
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate (CID 19776548) is 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate is CCC(C(=O)OCCN1CCN(C(=O)C(CC)c2ccccc2Cl)CC1)c1ccccc1Cl.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate?
The InChIKey is VFYYSAHMLSAXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-3-19(21-9-5-7-11-23(21)27)25(31)30-15-13-29(14-16-30)17-18-33-26(32)20(4-2)22-10-6-8-12-24(22)28/h5-12,19-20H,3-4,13-18H2,1-2H3.
What are the key properties of 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate?
2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate has a molecular weight of 491.46 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)butanoyl]piperazin-1-yl]ethyl 2-(2-chlorophenyl)butanoate is sourced from PubChem (CID 19776548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).