1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone

C17H27N3O — CID 113080662

IUPAC1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(N2CCN(C(C)=O)CC2)c(C)c1
InChIInChI=1S/C17H27N3O/c1-5-18(6-2)16-7-8-17(14(3)13-16)20-11-9-19(10-12-20)15(4)21/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyIWJSRKHFQJXASW-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.51
Rot. Bonds4

About 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone

1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone (PubChem CID 113080662) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
PubChem CID113080662
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(N2CCN(C(C)=O)CC2)c(C)c1
InChIInChI=1S/C17H27N3O/c1-5-18(6-2)16-7-8-17(14(3)13-16)20-11-9-19(10-12-20)15(4)21/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyIWJSRKHFQJXASW-UHFFFAOYSA-N
XLogP2.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(diethylamino)-2-methylphenyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104139
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113080691
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
N-cyclohexyl-4-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113080706
N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
CID 113080714
4-[4-(diethylamino)-2-methylphenyl]-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106359
4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108473
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
CID 113080719
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 1032970

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone (CID 113080662) is 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone is CCN(CC)c1ccc(N2CCN(C(C)=O)CC2)c(C)c1.
What is the InChIKey of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone?
The InChIKey is IWJSRKHFQJXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-18(6-2)16-7-8-17(14(3)13-16)20-11-9-19(10-12-20)15(4)21/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone?
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 113080662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).