[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone

C14H25ClN2O2 — CID 65159539

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCN(CCCl)CC2)C1C
InChIInChI=1S/C14H25ClN2O2/c1-10-11(2)19-12(3)13(10)14(18)17-8-6-16(5-4-15)7-9-17/h10-13H,4-9H2,1-3H3
InChIKeyZEWBCYMXEJMYPL-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.43
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone (PubChem CID 65159539) has the molecular formula C14H25ClN2O2 and a molecular weight of 288.82 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
PubChem CID65159539
Molecular FormulaC14H25ClN2O2
Molecular Weight288.82 g/mol
Exact Mass288.16
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCN(CCCl)CC2)C1C
InChIInChI=1S/C14H25ClN2O2/c1-10-11(2)19-12(3)13(10)14(18)17-8-6-16(5-4-15)7-9-17/h10-13H,4-9H2,1-3H3
InChIKeyZEWBCYMXEJMYPL-UHFFFAOYSA-N
XLogP1.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.43
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

[4-(chloromethyl)piperidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65159239
2-[1-(2,4,5-trimethyloxolane-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615306
[2-(chloromethyl)morpholin-4-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 81210109
2-[4-(2,4,5-trimethyloxolane-3-carbonyl)piperazin-1-yl]propanoic acid
CID 65157041
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81327717
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
CID 63394830
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4,5-trimethyloxolan-3-yl)methanone
CID 115313979
N'-hydroxy-1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-4-carboximidamide
CID 77057802
methyl 1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-4-carboxylate
CID 65160002
[3-(bromomethyl)pyrrolidin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 80666651
1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 65157522
(3-bromopiperidin-1-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 80660679

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone (CID 65159539) is [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone is CC1OC(C)C(C(=O)N2CCN(CCCl)CC2)C1C.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The InChIKey is ZEWBCYMXEJMYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O2/c1-10-11(2)19-12(3)13(10)14(18)17-8-6-16(5-4-15)7-9-17/h10-13H,4-9H2,1-3H3.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone has a molecular weight of 288.82 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone is sourced from PubChem (CID 65159539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).