2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone

C19H21ClN2O2 — CID 58117978

IUPAC2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-14-19(23)22-12-10-21(11-13-22)17-6-8-18(9-7-17)24-15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyMYDRTMKSHGQWAJ-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.15
Rot. Bonds5

About 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 58117978) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID58117978
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-14-19(23)22-12-10-21(11-13-22)17-6-8-18(9-7-17)24-15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyMYDRTMKSHGQWAJ-UHFFFAOYSA-N
XLogP3.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
N-[2-(dimethylamino)ethyl]-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 113105867
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 143955756
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 58462380
[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
CID 58462415
(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
CID 17368945
acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
CID 66886796

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 58117978) is 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is MYDRTMKSHGQWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-14-19(23)22-12-10-21(11-13-22)17-6-8-18(9-7-17)24-15-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 344.84 g/mol, XLogP of 3.15, 5 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-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58117978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).