2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone

C22H22Cl2N2O2 — CID 170654383

IUPAC2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESC#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-15-28-20-9-5-18(6-10-20)22(17-3-7-19(24)8-4-17)26-13-11-25(12-14-26)21(27)16-23/h1,3-10,22H,11-16H2
InChIKeySMJXHOSVJPZQAU-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.82
Rot. Bonds6

About 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 170654383) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID170654383
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESC#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-15-28-20-9-5-18(6-10-20)22(17-3-7-19(24)8-4-17)26-13-11-25(12-14-26)21(27)16-23/h1,3-10,22H,11-16H2
InChIKeySMJXHOSVJPZQAU-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
CID 26002524
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-prop-2-ynoxybenzamide
CID 111477067
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 170654383) is 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone is C#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SMJXHOSVJPZQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-2-15-28-20-9-5-18(6-10-20)22(17-3-7-19(24)8-4-17)26-13-11-25(12-14-26)21(27)16-23/h1,3-10,22H,11-16H2.
What are the key properties of 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 417.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(4-chlorophenyl)-(4-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 170654383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).