1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C22H28N2O4 — CID 166633696

IUPAC1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc(OC)c1O
InChIInChI=1S/C22H28N2O4/c1-15(25)24-14-18(23-13-19(24)10-16-7-5-4-6-8-16)9-17-11-20(27-2)22(26)21(12-17)28-3/h4-8,11-12,18-19,23,26H,9-10,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyPZFQCYWITYPTOJ-OALUTQOASA-N
MW384.48 g/mol
LogP2.38
Rot. Bonds6

About 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 166633696) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID166633696
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc(OC)c1O
InChIInChI=1S/C22H28N2O4/c1-15(25)24-14-18(23-13-19(24)10-16-7-5-4-6-8-16)9-17-11-20(27-2)22(26)21(12-17)28-3/h4-8,11-12,18-19,23,26H,9-10,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyPZFQCYWITYPTOJ-OALUTQOASA-N
XLogP2.38
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 166633696) is 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2)cc(OC)c1O.
What is the InChIKey of 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is PZFQCYWITYPTOJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(25)24-14-18(23-13-19(24)10-16-7-5-4-6-8-16)9-17-11-20(27-2)22(26)21(12-17)28-3/h4-8,11-12,18-19,23,26H,9-10,13-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166633696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).