2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone

C24H27ClN2O3 — CID 78891083

IUPAC2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H27ClN2O3/c25-21-8-6-19(7-9-21)18-22(28)26-12-14-27(15-13-26)23(29)24(10-16-30-17-11-24)20-4-2-1-3-5-20/h1-9H,10-18H2
InChIKeyDFZQEQROXZXKJC-UHFFFAOYSA-N
MW426.94 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 78891083) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID78891083
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H27ClN2O3/c25-21-8-6-19(7-9-21)18-22(28)26-12-14-27(15-13-26)23(29)24(10-16-30-17-11-24)20-4-2-1-3-5-20/h1-9H,10-18H2
InChIKeyDFZQEQROXZXKJC-UHFFFAOYSA-N
XLogP3.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
2-(4-chlorophenyl)-1-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethanone
CID 113079110
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 112822226
3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110148619
[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 60564252
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120930299
[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122335188
2-phenyl-1-(4-phenyloxan-4-yl)ethanone
CID 63082189
1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
[4-(4-chlorophenyl)oxan-4-yl]-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125015462

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone (CID 78891083) is 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is DFZQEQROXZXKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-21-8-6-19(7-9-21)18-22(28)26-12-14-27(15-13-26)23(29)24(10-16-30-17-11-24)20-4-2-1-3-5-20/h1-9H,10-18H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 426.94 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 78891083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).