N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide

C30H36FN3O3 — CID 10458839

IUPACN-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCC(O)CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36FN3O3/c1-22-7-6-8-23(2)29(22)37-21-27(35)20-33-15-17-34(18-16-33)28(25-11-13-26(31)14-12-25)30(36)32-19-24-9-4-3-5-10-24/h3-14,27-28,35H,15-21H2,1-2H3,(H,32,36)
InChIKeyLZLFVPXCZHSLNT-UHFFFAOYSA-N
MW505.63 g/mol
LogP3.86
Rot. Bonds10

About N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide

N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 10458839) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
PubChem CID10458839
Molecular FormulaC30H36FN3O3
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC NameN-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCC(O)CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36FN3O3/c1-22-7-6-8-23(2)29(22)37-21-27(35)20-33-15-17-34(18-16-33)28(25-11-13-26(31)14-12-25)30(36)32-19-24-9-4-3-5-10-24/h3-14,27-28,35H,15-21H2,1-2H3,(H,32,36)
InChIKeyLZLFVPXCZHSLNT-UHFFFAOYSA-N
XLogP3.86
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 56925343
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-N-[(2,6-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24180549
5-((2S)-2-{N-[(2,6-Dimethylphenyl)methyl]carbamoyl}azetidinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-5-oxo-2-benzylpentanamide
CID 44442893
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-N-[(2,6-dimethylphenyl)methyl]piperidine-2-carboxamide
CID 44442894
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(4-cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-acetamide
CID 21994328
N-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-2-(3,5-dimethyl-phenyl)-acetamide
CID 21994365
(7R,10R,13S,16S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 56925344
(2S)-N-[(1S,3S,4S)-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-2-(2,3-dioxopiperazin-1-yl)-3-methyl-butanamide
CID 3010249
(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 10009410
4-Fluoro-N-{2-[4-(2-hydroxy-3-phenoxy-propyl)-piperazin-1-yl]-2-phenyl-ethyl}-benzamide
CID 10435152
N-Benzyl-2-{4-[3-(2,6-dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-p-tolyl-acetamide
CID 44303960
N-(2-{4-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-phenyl-ethyl)-2-methoxy-benzamide
CID 44303965

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide (CID 10458839) is N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide is Cc1cccc(C)c1OCC(O)CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is LZLFVPXCZHSLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-22-7-6-8-23(2)29(22)37-21-27(35)20-33-15-17-34(18-16-33)28(25-11-13-26(31)14-12-25)30(36)32-19-24-9-4-3-5-10-24/h3-14,27-28,35H,15-21H2,1-2H3,(H,32,36).
What are the key properties of N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide?
N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 505.63 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 10458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).