(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

C21H26N2O3 — CID 51929991

IUPAC(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(26-19-11-9-18(25-3)10-12-19)21(24)23-14-13-22(2)15-20(23)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyXNCNAUIGJNOGKD-OXJNMPFZSA-N
MW354.45 g/mol
LogP2.98
Rot. Bonds5

About (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (PubChem CID 51929991) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
PubChem CID51929991
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-16(26-19-11-9-18(25-3)10-12-19)21(24)23-14-13-22(2)15-20(23)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyXNCNAUIGJNOGKD-OXJNMPFZSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 55394367
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 30665525
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
3-amino-2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 106110999
(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 129376778
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
1-(4-methoxyphenyl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42949160
(4R)-1-(4-methoxyphenyl)-4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 51724484
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334
2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 62856286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (CID 51929991) is (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is COc1ccc(O[C@@H](C)C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The InChIKey is XNCNAUIGJNOGKD-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(26-19-11-9-18(25-3)10-12-19)21(24)23-14-13-22(2)15-20(23)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 51929991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).