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

C23H31N3O2 — CID 113080691

IUPAC1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCCN(CC)c1ccc(N2CCN(C(=O)COc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H31N3O2/c1-4-24(5-2)20-11-12-22(19(3)17-20)25-13-15-26(16-14-25)23(27)18-28-21-9-7-6-8-10-21/h6-12,17H,4-5,13-16,18H2,1-3H3
InChIKeyXMCLJDZSEQMUJO-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.57
Rot. Bonds7

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

1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 113080691) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID113080691
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCCN(CC)c1ccc(N2CCN(C(=O)COc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H31N3O2/c1-4-24(5-2)20-11-12-22(19(3)17-20)25-13-15-26(16-14-25)23(27)18-28-21-9-7-6-8-10-21/h6-12,17H,4-5,13-16,18H2,1-3H3
InChIKeyXMCLJDZSEQMUJO-UHFFFAOYSA-N
XLogP3.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108473
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113078847
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
N-cyclohexyl-4-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113080706
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
CID 113080719
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone (CID 113080691) is 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone is CCN(CC)c1ccc(N2CCN(C(=O)COc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is XMCLJDZSEQMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-24(5-2)20-11-12-22(19(3)17-20)25-13-15-26(16-14-25)23(27)18-28-21-9-7-6-8-10-21/h6-12,17H,4-5,13-16,18H2,1-3H3.
What are the key properties of 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 381.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 113080691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).