1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one

C18H25ClN2O3 — CID 146086073

IUPAC1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)C(C)Cl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-4-15-5-7-16(8-6-15)24-14(3)18(23)21-11-9-20(10-12-21)17(22)13(2)19/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyPLMANVRCOBZZAV-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.31
Rot. Bonds5

About 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one

1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one (PubChem CID 146086073) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
PubChem CID146086073
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)C(C)Cl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-4-15-5-7-16(8-6-15)24-14(3)18(23)21-11-9-20(10-12-21)17(22)13(2)19/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyPLMANVRCOBZZAV-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796856
2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
CID 120934263
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
2-[4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43276881

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one (CID 146086073) is 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one is CCc1ccc(OC(C)C(=O)N2CCN(C(=O)C(C)Cl)CC2)cc1.
What is the InChIKey of 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
The InChIKey is PLMANVRCOBZZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-4-15-5-7-16(8-6-15)24-14(3)18(23)21-11-9-20(10-12-21)17(22)13(2)19/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one?
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one has a molecular weight of 352.86 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one is sourced from PubChem (CID 146086073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).