(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one

C23H28N2O4 — CID 95811759

IUPAC(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C23H28N2O4/c1-4-24-12-13-25(22(26)16-28-2)21(23(24)27)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)29-3/h5-11,15,21H,4,12-14,16H2,1-3H3/t21-/m0/s1
InChIKeyZFKWUJROYJJVDD-NRFANRHFSA-N
MW396.49 g/mol
LogP2.61
Rot. Bonds7

About (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one

(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one (PubChem CID 95811759) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
PubChem CID95811759
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C23H28N2O4/c1-4-24-12-13-25(22(26)16-28-2)21(23(24)27)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)29-3/h5-11,15,21H,4,12-14,16H2,1-3H3/t21-/m0/s1
InChIKeyZFKWUJROYJJVDD-NRFANRHFSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
CID 95811765
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248
(3R)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
CID 124949207
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088314
(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 95812106
4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250541
(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812143

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one (CID 95811759) is (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one is CCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one?
The InChIKey is ZFKWUJROYJJVDD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-24-12-13-25(22(26)16-28-2)21(23(24)27)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)29-3/h5-11,15,21H,4,12-14,16H2,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one?
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 95811759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).