(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

C15H19N3O5 — CID 100631649

IUPAC(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])c(OCC)c2)C1=O
InChIInChI=1S/C15H19N3O5/c1-3-5-11-14(19)17(15(20)16-11)9-10-6-7-12(18(21)22)13(8-10)23-4-2/h6-8,11H,3-5,9H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyGEZZQFOZVMEQPV-NSHDSACASA-N
MW321.33 g/mol
LogP2.21
Rot. Bonds7

About (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 100631649) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
PubChem CID100631649
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])c(OCC)c2)C1=O
InChIInChI=1S/C15H19N3O5/c1-3-5-11-14(19)17(15(20)16-11)9-10-6-7-12(18(21)22)13(8-10)23-4-2/h6-8,11H,3-5,9H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyGEZZQFOZVMEQPV-NSHDSACASA-N
XLogP2.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-[(4-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
3-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 107351753
3-[(3-bromo-4-methoxyphenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 60673988
3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 43169175
4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
CID 63678184
2-[4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]phenyl]acetic acid
CID 105345329
3-[[4-(difluoromethylsulfonyl)phenyl]methyl]-5-propylimidazolidine-2,4-dione
CID 78880606
1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
CID 63677767
1-[(3-ethoxy-4-nitrophenyl)methyl]benzimidazole
CID 100631628
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide
CID 124906590

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (CID 100631649) is (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is CCC[C@@H]1NC(=O)N(Cc2ccc([N+](=O)[O-])c(OCC)c2)C1=O.
What is the InChIKey of (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is GEZZQFOZVMEQPV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-5-11-14(19)17(15(20)16-11)9-10-6-7-12(18(21)22)13(8-10)23-4-2/h6-8,11H,3-5,9H2,1-2H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 321.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 100631649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).