(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

C21H22N4O4 — CID 9349922

IUPAC(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCCc1ccc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-3-17-10-9-16(13-18(17)25(28)29)14-22-24-19(26)21(2,23-20(24)27)12-11-15-7-5-4-6-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,27)/b22-14-/t21-/m1/s1
InChIKeyXGHZDJNQUQKIPJ-NBOCOGBRSA-N
MW394.43 g/mol
LogP3.43
Rot. Bonds7

About (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 9349922) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID9349922
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCCc1ccc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4/c1-3-17-10-9-16(13-18(17)25(28)29)14-22-24-19(26)21(2,23-20(24)27)12-11-15-7-5-4-6-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,27)/b22-14-/t21-/m1/s1
InChIKeyXGHZDJNQUQKIPJ-NBOCOGBRSA-N
XLogP3.43
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(5S)-5-methyl-3-[(Z)-(2-nitrophenyl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349708
2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate
CID 9349944
(5S)-3-[(Z)-(4-anilinophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9045219
(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 135788096
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349691
(5S)-5-methyl-5-(2-phenylethyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9349777
(5S)-3-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349902
(5S)-3-[(Z)-(3-methoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349778
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946
2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
CID 9349998
(5S)-5-methyl-3-[(Z)-naphthalen-1-ylmethylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349665
4-[(Z)-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]iminomethyl]-2-nitrophenolate
CID 9297096

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 9349922) is (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is CCc1ccc(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is XGHZDJNQUQKIPJ-NBOCOGBRSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-17-10-9-16(13-18(17)25(28)29)14-22-24-19(26)21(2,23-20(24)27)12-11-15-7-5-4-6-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,27)/b22-14-/t21-/m1/s1.
What are the key properties of (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 9349922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).