2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide

C24H32FN3O2 — CID 58870647

IUPAC2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(CO)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H32FN3O2/c1-3-18(4-2)24(30)26-20-10-11-22(21(25)16-20)27-12-14-28(15-13-27)23(17-29)19-8-6-5-7-9-19/h5-11,16,18,23,29H,3-4,12-15,17H2,1-2H3,(H,26,30)
InChIKeyGPXVDOVTZZLAHK-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.06
Rot. Bonds8

About 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide

2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide (PubChem CID 58870647) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide
PubChem CID58870647
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(CO)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H32FN3O2/c1-3-18(4-2)24(30)26-20-10-11-22(21(25)16-20)27-12-14-28(15-13-27)23(17-29)19-8-6-5-7-9-19/h5-11,16,18,23,29H,3-4,12-15,17H2,1-2H3,(H,26,30)
InChIKeyGPXVDOVTZZLAHK-UHFFFAOYSA-N
XLogP4.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

Methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666777
{4-[4-(2-Ethyl-butyrylamino)-2-fluoro-phenyl]-piperazin-1-yl}-phenyl-acetic acid methyl ester
CID 16667331
2-ethyl-N-[3-fluoro-4-[4-[oxolan-3-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
CID 44128297
N-(4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]methyl}phenyl)acetamide
CID 16189155
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxopiperidin-1-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862292
N-(4-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide
CID 16188667
1-Piperazinepropanamide, alpha-(2-hydroxy-1-phenylethyl)-4-phenyl-
CID 3062955
N-(4-fluorophenyl)-2-[2-hydroxyethyl(methyl)amino]-2-phenylacetamide
CID 16255282
N-[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-phenylpropanamide
CID 146167151
(E)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-4-oxo-2-phenylbut-2-enoic acid
CID 1820241
N-(4-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide
CID 45168770
N-(4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide
CID 45237464

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide (CID 58870647) is 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(CO)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide?
The InChIKey is GPXVDOVTZZLAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-3-18(4-2)24(30)26-20-10-11-22(21(25)16-20)27-12-14-28(15-13-27)23(17-29)19-8-6-5-7-9-19/h5-11,16,18,23,29H,3-4,12-15,17H2,1-2H3,(H,26,30).
What are the key properties of 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide?
2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide has a molecular weight of 413.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-fluoro-4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 58870647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).