2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C16H23ClN2O4 — CID 10759766

IUPAC2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCN(C(=O)CCl)CC2)cc(OC)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-21-13-8-12(9-14(22-2)16(13)23-3)11-18-4-6-19(7-5-18)15(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyVNVBVNFLEXJYRM-UHFFFAOYSA-N
MW342.82 g/mol
LogP1.60
Rot. Bonds6

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

2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 10759766) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID10759766
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCN(C(=O)CCl)CC2)cc(OC)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-21-13-8-12(9-14(22-2)16(13)23-3)11-18-4-6-19(7-5-18)15(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyVNVBVNFLEXJYRM-UHFFFAOYSA-N
XLogP1.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)piperazin-1-yl]ethanone
CID 4670659
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896241
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 154856876
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 10759766) is 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(CN2CCN(C(=O)CCl)CC2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VNVBVNFLEXJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-21-13-8-12(9-14(22-2)16(13)23-3)11-18-4-6-19(7-5-18)15(20)10-17/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 342.82 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10759766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).