(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile

C17H23N3O2 — CID 95587037

IUPAC(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCOc1cccc(CC(=O)N2CCN([C@@H](C)CC#N)CC2)c1
InChIInChI=1S/C17H23N3O2/c1-14(6-7-18)19-8-10-20(11-9-19)17(21)13-15-4-3-5-16(12-15)22-2/h3-5,12,14H,6,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyDEWFKHOGSXIZBE-AWEZNQCLSA-N
MW301.39 g/mol
LogP1.68
Rot. Bonds5

About (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile

(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 95587037) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile
PubChem CID95587037
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCOc1cccc(CC(=O)N2CCN([C@@H](C)CC#N)CC2)c1
InChIInChI=1S/C17H23N3O2/c1-14(6-7-18)19-8-10-20(11-9-19)17(21)13-15-4-3-5-16(12-15)22-2/h3-5,12,14H,6,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyDEWFKHOGSXIZBE-AWEZNQCLSA-N
XLogP1.68
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51093616
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
N-tert-butyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811014
2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanenitrile
CID 63337328
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
3-(3-methoxyphenyl)-1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399607
4-[2-(3-methoxyphenyl)acetyl]-N-[(2R)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95156327

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile (CID 95587037) is (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile is COc1cccc(CC(=O)N2CCN([C@@H](C)CC#N)CC2)c1.
What is the InChIKey of (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is DEWFKHOGSXIZBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-14(6-7-18)19-8-10-20(11-9-19)17(21)13-15-4-3-5-16(12-15)22-2/h3-5,12,14H,6,8-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile?
(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 301.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 95587037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).