[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate

C24H31FN4O3 — CID 43956984

IUPAC[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN4O3/c1-18(30)32-17-24(31)26-16-23(19-4-8-21(9-5-19)27(2)3)29-14-12-28(13-15-29)22-10-6-20(25)7-11-22/h4-11,23H,12-17H2,1-3H3,(H,26,31)
InChIKeySTNGVPKRGCMCSG-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.43
Rot. Bonds8

About [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate

[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate (PubChem CID 43956984) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
PubChem CID43956984
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN4O3/c1-18(30)32-17-24(31)26-16-23(19-4-8-21(9-5-19)27(2)3)29-14-12-28(13-15-29)22-10-6-20(25)7-11-22/h4-11,23H,12-17H2,1-3H3,(H,26,31)
InChIKeySTNGVPKRGCMCSG-UHFFFAOYSA-N
XLogP2.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 30509361
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 43956957
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
CID 27420536
2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 43956969
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 43956882
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
CID 30509465
1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
CID 43957079
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 30509392

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate (CID 43956984) is [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate?
The InChIKey is STNGVPKRGCMCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-18(30)32-17-24(31)26-16-23(19-4-8-21(9-5-19)27(2)3)29-14-12-28(13-15-29)22-10-6-20(25)7-11-22/h4-11,23H,12-17H2,1-3H3,(H,26,31).
What are the key properties of [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate?
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate has a molecular weight of 442.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 43956984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).