[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C21H25ClN2O3 — CID 21275342

IUPAC[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-26-19-8-5-17(15-20(19)27-2)21(25)24-13-11-23(12-14-24)10-9-16-3-6-18(22)7-4-16/h3-8,15H,9-14H2,1-2H3
InChIKeyJRZOORQRAQDSNQ-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.36
Rot. Bonds6

About [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 21275342) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID21275342
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-26-19-8-5-17(15-20(19)27-2)21(25)24-13-11-23(12-14-24)10-9-16-3-6-18(22)7-4-16/h3-8,15H,9-14H2,1-2H3
InChIKeyJRZOORQRAQDSNQ-UHFFFAOYSA-N
XLogP3.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 21275342) is [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is JRZOORQRAQDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-26-19-8-5-17(15-20(19)27-2)21(25)24-13-11-23(12-14-24)10-9-16-3-6-18(22)7-4-16/h3-8,15H,9-14H2,1-2H3.
What are the key properties of [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 388.90 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 21275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).