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

C15H21ClN2O4 — CID 4670659

IUPAC2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)cc(OC)c1OC
InChIInChI=1S/C15H21ClN2O4/c1-20-12-8-11(9-13(21-2)15(12)22-3)17-4-6-18(7-5-17)14(19)10-16/h8-9H,4-7,10H2,1-3H3
InChIKeyOYSVJASQRHEAGE-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.60
Rot. Bonds5

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

2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4670659) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID4670659
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)cc(OC)c1OC
InChIInChI=1S/C15H21ClN2O4/c1-20-12-8-11(9-13(21-2)15(12)22-3)17-4-6-18(7-5-17)14(19)10-16/h8-9H,4-7,10H2,1-3H3
InChIKeyOYSVJASQRHEAGE-UHFFFAOYSA-N
XLogP1.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
(3,4-dimethylphenyl)-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]methanone
CID 113079974
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-tert-butyl-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113110457
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
1-[4-(3,4-dichloro-5-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 155484090
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
N-(5-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 3445591
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone (CID 4670659) is 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)CCl)CC2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is OYSVJASQRHEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-20-12-8-11(9-13(21-2)15(12)22-3)17-4-6-18(7-5-17)14(19)10-16/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 328.80 g/mol, XLogP of 1.60, 5 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)piperazin-1-yl]ethanone is sourced from PubChem (CID 4670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).