1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone

C26H29N3O3 — CID 124960795

IUPAC1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CN(C(C)=O)CCN2Cc2ccccc2OCc2ccccn2)cc1
InChIInChI=1S/C26H29N3O3/c1-20(30)28-15-16-29(25(18-28)21-10-12-24(31-2)13-11-21)17-22-7-3-4-9-26(22)32-19-23-8-5-6-14-27-23/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1
InChIKeyGXAYMJSOEJRJQN-RUZDIDTESA-N
MW431.54 g/mol
LogP4.07
Rot. Bonds7

About 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone

1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 124960795) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID124960795
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CN(C(C)=O)CCN2Cc2ccccc2OCc2ccccn2)cc1
InChIInChI=1S/C26H29N3O3/c1-20(30)28-15-16-29(25(18-28)21-10-12-24(31-2)13-11-21)17-22-7-3-4-9-26(22)32-19-23-8-5-6-14-27-23/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1
InChIKeyGXAYMJSOEJRJQN-RUZDIDTESA-N
XLogP4.07
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124960055
1-[(3S)-3-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124947507
1-[(3R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124999677
1-[(3S)-4-[[2-(methylamino)-3-pyridinyl]methyl]-3-phenylpiperazin-1-yl]ethanone
CID 124941396
1-[4-[[2-(methylamino)-3-pyridinyl]methyl]-3-phenylpiperazin-1-yl]ethanone
CID 110098224
2-[(2S)-4-acetyl-2-(4-methoxyphenyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124969488
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
1-[2-(4-methoxyphenyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 132772361
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
1-[3-phenyl-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]ethanone
CID 110109188
(3R)-3-methyl-2-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211284
1-[(3R)-3-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 125008142

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 124960795) is 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone is COc1ccc([C@H]2CN(C(C)=O)CCN2Cc2ccccc2OCc2ccccn2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is GXAYMJSOEJRJQN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-20(30)28-15-16-29(25(18-28)21-10-12-24(31-2)13-11-21)17-22-7-3-4-9-26(22)32-19-23-8-5-6-14-27-23/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124960795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).