(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone

C19H31N3O2 — CID 97200788

IUPAC(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc([C@H](C(=O)N2CCN(CCCCO)CC2)N(C)C)cc1
InChIInChI=1S/C19H31N3O2/c1-16-6-8-17(9-7-16)18(20(2)3)19(24)22-13-11-21(12-14-22)10-4-5-15-23/h6-9,18,23H,4-5,10-15H2,1-3H3/t18-/m1/s1
InChIKeySJPKZZJORCMUBS-GOSISDBHSA-N
MW333.48 g/mol
LogP1.51
Rot. Bonds7

About (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone

(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 97200788) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID97200788
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc([C@H](C(=O)N2CCN(CCCCO)CC2)N(C)C)cc1
InChIInChI=1S/C19H31N3O2/c1-16-6-8-17(9-7-16)18(20(2)3)19(24)22-13-11-21(12-14-22)10-4-5-15-23/h6-9,18,23H,4-5,10-15H2,1-3H3/t18-/m1/s1
InChIKeySJPKZZJORCMUBS-GOSISDBHSA-N
XLogP1.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 97140521
2-(dimethylamino)-1-(4-ethylsulfonylpiperazin-1-yl)-2-(4-methylphenyl)ethanone
CID 131889644
4-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 97143263
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 72859084
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]ethanone
CID 72839193
(2R)-2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(4-methylphenyl)ethanone
CID 97129286
2-(dimethylamino)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 131907631
1-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110611656
2-(dimethylamino)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110608314
2-(dimethylamino)-N-(3-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 72902135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 97200788) is (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc([C@H](C(=O)N2CCN(CCCCO)CC2)N(C)C)cc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is SJPKZZJORCMUBS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-16-6-8-17(9-7-16)18(20(2)3)19(24)22-13-11-21(12-14-22)10-4-5-15-23/h6-9,18,23H,4-5,10-15H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 97200788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).