2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone

C15H20Cl2N2O2 — CID 154856876

IUPAC2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-21-11-13-6-12(7-14(17)8-13)10-18-2-4-19(5-3-18)15(20)9-16/h6-8H,2-5,9-11H2,1H3
InChIKeyBXMVYJZFZGBLMT-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.37
Rot. Bonds5

About 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 154856876) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID154856876
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-21-11-13-6-12(7-14(17)8-13)10-18-2-4-19(5-3-18)15(20)9-16/h6-8H,2-5,9-11H2,1H3
InChIKeyBXMVYJZFZGBLMT-UHFFFAOYSA-N
XLogP2.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.37
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-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 154856876) is 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone is COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1.
What is the InChIKey of 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is BXMVYJZFZGBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-21-11-13-6-12(7-14(17)8-13)10-18-2-4-19(5-3-18)15(20)9-16/h6-8H,2-5,9-11H2,1H3.
What are the key properties of 2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 331.24 g/mol, XLogP of 2.37, 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-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 154856876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).