(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one

C21H26N2O2 — CID 74230774

IUPAC(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C)c(CN2CCNC(=O)[C@@H]2Cc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O2/c1-15-12-20(25-3)16(2)11-18(15)14-23-10-9-22-21(24)19(23)13-17-7-5-4-6-8-17/h4-8,11-12,19H,9-10,13-14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyAPUZYMPEFCPLGR-IBGZPJMESA-N
MW338.45 g/mol
LogP2.86
Rot. Bonds5

About (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one

(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one (PubChem CID 74230774) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one
PubChem CID74230774
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C)c(CN2CCNC(=O)[C@@H]2Cc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O2/c1-15-12-20(25-3)16(2)11-18(15)14-23-10-9-22-21(24)19(23)13-17-7-5-4-6-8-17/h4-8,11-12,19H,9-10,13-14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyAPUZYMPEFCPLGR-IBGZPJMESA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one (CID 74230774) is (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one is COc1cc(C)c(CN2CCNC(=O)[C@@H]2Cc2ccccc2)cc1C.
What is the InChIKey of (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one?
The InChIKey is APUZYMPEFCPLGR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-12-20(25-3)16(2)11-18(15)14-23-10-9-22-21(24)19(23)13-17-7-5-4-6-8-17/h4-8,11-12,19H,9-10,13-14H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one?
(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one has a molecular weight of 338.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 74230774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).