[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C22H30ClN3O+2 — CID 8636723

IUPAC[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-17-5-3-4-6-20(17)16-25-11-13-26(14-12-25)22(27)15-24-18(2)19-7-9-21(23)10-8-19/h3-10,18,24H,11-16H2,1-2H3/p+2/t18-/m1/s1
InChIKeyJNQVWDNKTSNOEZ-GOSISDBHSA-P
MW387.96 g/mol
LogP1.20
Rot. Bonds6

About [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8636723) has the molecular formula C22H30ClN3O+2 and a molecular weight of 387.96 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8636723
Molecular FormulaC22H30ClN3O+2
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-17-5-3-4-6-20(17)16-25-11-13-26(14-12-25)22(27)15-24-18(2)19-7-9-21(23)10-8-19/h3-10,18,24H,11-16H2,1-2H3/p+2/t18-/m1/s1
InChIKeyJNQVWDNKTSNOEZ-GOSISDBHSA-P
XLogP1.20
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8688434
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 8641811

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8636723) is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is Cc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is JNQVWDNKTSNOEZ-GOSISDBHSA-P. The full InChI is InChI=1S/C22H28ClN3O/c1-17-5-3-4-6-20(17)16-25-11-13-26(14-12-25)22(27)15-24-18(2)19-7-9-21(23)10-8-19/h3-10,18,24H,11-16H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 387.96 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8636723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).