(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione

C22H23N3O4 — CID 51509723

IUPAC(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)NC(=O)CO4)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-4-14-5-8-16(9-6-14)25-21(27)12-18(22(25)28)23-15-7-10-19-17(11-15)24-20(26)13-29-19/h5-11,18,23H,2-4,12-13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyOCNKLQKCPAPXMK-SFHVURJKSA-N
MW393.44 g/mol
LogP3.10
Rot. Bonds6

About (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione

(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione (PubChem CID 51509723) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione
PubChem CID51509723
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)NC(=O)CO4)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-2-3-4-14-5-8-16(9-6-14)25-21(27)12-18(22(25)28)23-15-7-10-19-17(11-15)24-20(26)13-29-19/h5-11,18,23H,2-4,12-13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyOCNKLQKCPAPXMK-SFHVURJKSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R)-3-(4-butylanilino)-1-(4-butylphenyl)pyrrolidine-2,5-dione
CID 98395221
1-(4-butylphenyl)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
CID 138958736
3-(4-butylanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 138958718
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
3-(4-butylanilino)-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 138958737
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione (CID 51509723) is (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione is CCCCc1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)NC(=O)CO4)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione?
The InChIKey is OCNKLQKCPAPXMK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-3-4-14-5-8-16(9-6-14)25-21(27)12-18(22(25)28)23-15-7-10-19-17(11-15)24-20(26)13-29-19/h5-11,18,23H,2-4,12-13H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione?
(3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione has a molecular weight of 393.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-butylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 51509723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).