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

C17H23N3O2 — CID 94498277

IUPAC(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
SMILESCCOc1ccccc1C(=O)N1CCN([C@@H](C)CC#N)CC1
InChIInChI=1S/C17H23N3O2/c1-3-22-16-7-5-4-6-15(16)17(21)20-12-10-19(11-13-20)14(2)8-9-18/h4-7,14H,3,8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyJCXZJLIUOCXUFB-AWEZNQCLSA-N
MW301.39 g/mol
LogP2.15
Rot. Bonds5

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

(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 94498277) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
PubChem CID94498277
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
SMILESCCOc1ccccc1C(=O)N1CCN([C@@H](C)CC#N)CC1
InChIInChI=1S/C17H23N3O2/c1-3-22-16-7-5-4-6-15(16)17(21)20-12-10-19(11-13-20)14(2)8-9-18/h4-7,14H,3,8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyJCXZJLIUOCXUFB-AWEZNQCLSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
2-(cyclopropylmethylamino)-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 119715860
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119285208
4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120588432
(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 75507486
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile (CID 94498277) is (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile is CCOc1ccccc1C(=O)N1CCN([C@@H](C)CC#N)CC1.
What is the InChIKey of (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is JCXZJLIUOCXUFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-22-16-7-5-4-6-15(16)17(21)20-12-10-19(11-13-20)14(2)8-9-18/h4-7,14H,3,8,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile?
(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 301.39 g/mol, XLogP of 2.15, 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-ethoxybenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 94498277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).