1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride

C9H18Cl2N2O2 — CID 82032370

IUPAC1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCN(CCCl)CC1.Cl
InChIInChI=1S/C9H17ClN2O2.ClH/c1-14-8-9(13)12-6-4-11(3-2-10)5-7-12;/h2-8H2,1H3;1H
InChIKeyQRBCDRWHDQVMHF-UHFFFAOYSA-N
MW257.16 g/mol
LogP0.44
Rot. Bonds4

About 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride

1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride (PubChem CID 82032370) has the molecular formula C9H18Cl2N2O2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
PubChem CID82032370
Molecular FormulaC9H18Cl2N2O2
Molecular Weight257.16 g/mol
Exact Mass256.07
IUPAC Name1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
SMILESCOCC(=O)N1CCN(CCCl)CC1.Cl
InChIInChI=1S/C9H17ClN2O2.ClH/c1-14-8-9(13)12-6-4-11(3-2-10)5-7-12;/h2-8H2,1H3;1H
InChIKeyQRBCDRWHDQVMHF-UHFFFAOYSA-N
XLogP0.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.44
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

1-[4-(2-chloroethyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 112603944
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 63394368
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyethanone
CID 95606801
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methoxyethanone
CID 56802428
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(2-hydroxybutyl)piperazin-1-yl]-2-methoxyethanone
CID 111105931
4-(2-chloroethyl)piperazine-1-carboxamide
CID 2757510
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 60947029
4-(2-methoxyacetyl)-N,N-dimethylpiperazine-1-carboxamide
CID 60757389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The IUPAC name of 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride (CID 82032370) is 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride.
What is the SMILES notation for 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The canonical SMILES for 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride is COCC(=O)N1CCN(CCCl)CC1.Cl.
What is the InChIKey of 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
The InChIKey is QRBCDRWHDQVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O2.ClH/c1-14-8-9(13)12-6-4-11(3-2-10)5-7-12;/h2-8H2,1H3;1H.
What are the key properties of 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride?
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride has a molecular weight of 257.16 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride is sourced from PubChem (CID 82032370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).