2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate

C25H28Cl3N3O4 — CID 18946381

IUPAC2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCN(C(=O)CCl)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H28Cl3N3O4/c26-17-23(32)31(15-16-35-24(33)18-27)22-7-3-20(4-8-22)25(34)30-13-11-29(12-14-30)10-9-19-1-5-21(28)6-2-19/h1-8H,9-18H2
InChIKeyCDQYYKKCTKLVIB-UHFFFAOYSA-N
MW540.88 g/mol
LogP3.69
Rot. Bonds10

About 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate

2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate (PubChem CID 18946381) has the molecular formula C25H28Cl3N3O4 and a molecular weight of 540.88 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate
PubChem CID18946381
Molecular FormulaC25H28Cl3N3O4
Molecular Weight540.88 g/mol
Exact Mass539.11
IUPAC Name2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCN(C(=O)CCl)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H28Cl3N3O4/c26-17-23(32)31(15-16-35-24(33)18-27)22-7-3-20(4-8-22)25(34)30-13-11-29(12-14-30)10-9-19-1-5-21(28)6-2-19/h1-8H,9-18H2
InChIKeyCDQYYKKCTKLVIB-UHFFFAOYSA-N
XLogP3.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
CID 19099503
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate
CID 18658390
(2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoic acid;trihydrate;hydrochloride
CID 67782775
2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid
CID 54534795
methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride
CID 67782480
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
2-amino-3-[1-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid;trihydrate;hydrochloride
CID 173341029
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(2-fluorophenyl)methanone;hydrochloride
CID 21275355

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate (CID 18946381) is 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate is O=C(CCl)OCCN(C(=O)CCl)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate?
The InChIKey is CDQYYKKCTKLVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl3N3O4/c26-17-23(32)31(15-16-35-24(33)18-27)22-7-3-20(4-8-22)25(34)30-13-11-29(12-14-30)10-9-19-1-5-21(28)6-2-19/h1-8H,9-18H2.
What are the key properties of 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate?
2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate has a molecular weight of 540.88 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate is sourced from PubChem (CID 18946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).