1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone

C26H27ClN2O2 — CID 12505299

IUPAC1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(CN2CCN(C(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27ClN2O2/c1-31-24-13-7-20(8-14-24)19-28-15-17-29(18-16-28)25(21-5-3-2-4-6-21)26(30)22-9-11-23(27)12-10-22/h2-14,25H,15-19H2,1H3
InChIKeyGRQZNBZMIUFSNZ-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone

1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 12505299) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID12505299
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(CN2CCN(C(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H27ClN2O2/c1-31-24-13-7-20(8-14-24)19-28-15-17-29(18-16-28)25(21-5-3-2-4-6-21)26(30)22-9-11-23(27)12-10-22/h2-14,25H,15-19H2,1H3
InChIKeyGRQZNBZMIUFSNZ-UHFFFAOYSA-N
XLogP5.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,2-diphenylethanone
CID 12505294
1-(4-methoxyphenyl)-2-morpholin-4-yl-2-phenylethanone
CID 644374
(2S)-N-(ethylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 9130513
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
1-(4-chlorophenyl)-2-morpholin-4-yl-2-phenylethanone
CID 71319479
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
1-(1,2-diphenylethyl)-4-[(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 90668406
(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 12505375
(1R,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol;hydrochloride
CID 90668409
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (CID 12505299) is 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is COc1ccc(CN2CCN(C(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is GRQZNBZMIUFSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-31-24-13-7-20(8-14-24)19-28-15-17-29(18-16-28)25(21-5-3-2-4-6-21)26(30)22-9-11-23(27)12-10-22/h2-14,25H,15-19H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 434.97 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 12505299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).