3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide

C16H20N4O5 — CID 100728562

IUPAC3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCCCC[C@H]1NC(=O)N(CCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H20N4O5/c1-2-3-6-12-15(22)19(16(23)18-12)10-9-14(21)17-11-7-4-5-8-13(11)20(24)25/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,21)(H,18,23)/t12-/m1/s1
InChIKeyXKOFWYCWZMVROQ-GFCCVEGCSA-N
MW348.36 g/mol
LogP2.03
Rot. Bonds8

About 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide

3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 100728562) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID100728562
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCCCC[C@H]1NC(=O)N(CCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C16H20N4O5/c1-2-3-6-12-15(22)19(16(23)18-12)10-9-14(21)17-11-7-4-5-8-13(11)20(24)25/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,21)(H,18,23)/t12-/m1/s1
InChIKeyXKOFWYCWZMVROQ-GFCCVEGCSA-N
XLogP2.03
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 59093836
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
N-(2-nitrophenyl)-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 122157420
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
3-(5-nitro-2-oxo-1-pyridinyl)-N-(2-nitrophenyl)propanamide
CID 52569963
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
CID 3118346

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide (CID 100728562) is 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide is CCCC[C@H]1NC(=O)N(CCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is XKOFWYCWZMVROQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-2-3-6-12-15(22)19(16(23)18-12)10-9-14(21)17-11-7-4-5-8-13(11)20(24)25/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,17,21)(H,18,23)/t12-/m1/s1.
What are the key properties of 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide?
3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 348.36 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 100728562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).