(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine

C22H29ClN2O3 — CID 40527419

IUPAC(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine
SMILESCOc1cc(CCN2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C22H29ClN2O3/c1-16-15-24(11-12-25(16)19-7-5-18(23)6-8-19)10-9-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-8,13-14,16H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeyNHFOXPNGAVHDLK-INIZCTEOSA-N
MW404.94 g/mol
LogP4.12
Rot. Bonds7

About (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine

(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine (PubChem CID 40527419) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine
PubChem CID40527419
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine
SMILESCOc1cc(CCN2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C22H29ClN2O3/c1-16-15-24(11-12-25(16)19-7-5-18(23)6-8-19)10-9-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-8,13-14,16H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeyNHFOXPNGAVHDLK-INIZCTEOSA-N
XLogP4.12
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
(2S)-1-(3-methoxyphenyl)-2-methyl-4-propylpiperazine
CID 150274574
1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
CID 3046364
1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 10160745
1-(4-chlorophenyl)-4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 90477466
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 22199601
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 98340125
[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride
CID 172719068
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine (CID 40527419) is (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine is COc1cc(CCN2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine?
The InChIKey is NHFOXPNGAVHDLK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-16-15-24(11-12-25(16)19-7-5-18(23)6-8-19)10-9-17-13-20(26-2)22(28-4)21(14-17)27-3/h5-8,13-14,16H,9-12,15H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine?
(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine has a molecular weight of 404.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 40527419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).