(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

C21H26N2O3 — CID 96578307

IUPAC(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCOc1cccc(OC)c1CN1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C21H26N2O3/c1-15-8-10-17(11-9-15)23-12-16(2)22(14-21(23)24)13-18-19(25-3)6-5-7-20(18)26-4/h5-11,16H,12-14H2,1-4H3/t16-/m0/s1
InChIKeyFFZWOHPFFYSSQG-INIZCTEOSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds5

About (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one (PubChem CID 96578307) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
PubChem CID96578307
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCOc1cccc(OC)c1CN1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C21H26N2O3/c1-15-8-10-17(11-9-15)23-12-16(2)22(14-21(23)24)13-18-19(25-3)6-5-7-20(18)26-4/h5-11,16H,12-14H2,1-4H3/t16-/m0/s1
InChIKeyFFZWOHPFFYSSQG-INIZCTEOSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-4-(2-fluoro-6-methoxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 97041649
(5R)-4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
CID 96576993
1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methylpiperazin-2-one
CID 70706283
(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 97120646
(5S)-5-methyl-1-(4-methylphenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazin-2-one
CID 97146765
(5S)-4-[2-(difluoromethoxy)benzoyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96575172
(5S)-4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
CID 96579782
4-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70787841
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 70759970
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one (CID 96578307) is (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one is COc1cccc(OC)c1CN1CC(=O)N(c2ccc(C)cc2)C[C@@H]1C.
What is the InChIKey of (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The InChIKey is FFZWOHPFFYSSQG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-8-10-17(11-9-15)23-12-16(2)22(14-21(23)24)13-18-19(25-3)6-5-7-20(18)26-4/h5-11,16H,12-14H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one?
(5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2,6-dimethoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 96578307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).