2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile

C16H20ClN3O2 — CID 95981302

IUPAC2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(Cl)c(O[C@H](C)C(=O)N2CCN(CC#N)CC2)c1
InChIInChI=1S/C16H20ClN3O2/c1-12-3-4-14(17)15(11-12)22-13(2)16(21)20-9-7-19(6-5-18)8-10-20/h3-4,11,13H,6-10H2,1-2H3/t13-/m1/s1
InChIKeyQFLWHQPGSLXVBG-CYBMUJFWSA-N
MW321.81 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile

2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile (PubChem CID 95981302) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
PubChem CID95981302
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(Cl)c(O[C@H](C)C(=O)N2CCN(CC#N)CC2)c1
InChIInChI=1S/C16H20ClN3O2/c1-12-3-4-14(17)15(11-12)22-13(2)16(21)20-9-7-19(6-5-18)8-10-20/h3-4,11,13H,6-10H2,1-2H3/t13-/m1/s1
InChIKeyQFLWHQPGSLXVBG-CYBMUJFWSA-N
XLogP2.08
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
1-(4-benzoylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 55823679
2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55792514
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
CID 120815937
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435
(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365437
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile (CID 95981302) is 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile is Cc1ccc(Cl)c(O[C@H](C)C(=O)N2CCN(CC#N)CC2)c1.
What is the InChIKey of 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile?
The InChIKey is QFLWHQPGSLXVBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-12-3-4-14(17)15(11-12)22-13(2)16(21)20-9-7-19(6-5-18)8-10-20/h3-4,11,13H,6-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile?
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile has a molecular weight of 321.81 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 95981302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).