3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide

C29H28N4O5 — CID 139899998

IUPAC3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide
SMILESCC1(C)C(=O)N(C(COc2ccc(-c3ccc(C#N)cc3)cc2)CC(=O)NO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H28N4O5/c1-29(2)27(35)33(28(36)32(29)18-21-6-4-3-5-7-21)24(16-26(34)31-37)19-38-25-14-12-23(13-15-25)22-10-8-20(17-30)9-11-22/h3-15,24,37H,16,18-19H2,1-2H3,(H,31,34)
InChIKeyKFPPEWOFUFBFHJ-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.11
Rot. Bonds9

About 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide

3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide (PubChem CID 139899998) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide
PubChem CID139899998
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide
SMILESCC1(C)C(=O)N(C(COc2ccc(-c3ccc(C#N)cc3)cc2)CC(=O)NO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H28N4O5/c1-29(2)27(35)33(28(36)32(29)18-21-6-4-3-5-7-21)24(16-26(34)31-37)19-38-25-14-12-23(13-15-25)22-10-8-20(17-30)9-11-22/h3-15,24,37H,16,18-19H2,1-2H3,(H,31,34)
InChIKeyKFPPEWOFUFBFHJ-UHFFFAOYSA-N
XLogP4.11
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile
CID 70126090
N-[1-[4-(4-cyanophenyl)phenoxy]-3-(3-ethyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propan-2-yl]-N-hydroxyformamide
CID 10253223
dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 139800512
N-benzhydryl-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670995
1-benzyl-N-(4-cyanophenyl)-2-oxo-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 136557306
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
4-[[4-(4-cyanophenyl)phenoxy]methyl]-N-phenylbenzamide
CID 7670252
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-cyanophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 118862938

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide?
The IUPAC name of 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide (CID 139899998) is 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide.
What is the SMILES notation for 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide?
The canonical SMILES for 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide is CC1(C)C(=O)N(C(COc2ccc(-c3ccc(C#N)cc3)cc2)CC(=O)NO)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide?
The InChIKey is KFPPEWOFUFBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-29(2)27(35)33(28(36)32(29)18-21-6-4-3-5-7-21)24(16-26(34)31-37)19-38-25-14-12-23(13-15-25)22-10-8-20(17-30)9-11-22/h3-15,24,37H,16,18-19H2,1-2H3,(H,31,34).
What are the key properties of 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide?
3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide has a molecular weight of 512.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide is sourced from PubChem (CID 139899998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).