1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea

C18H18N4O5 — CID 43970743

IUPAC1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(N2CC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C18H18N4O5/c1-27-16-8-6-14(7-9-16)21-11-13(10-17(21)23)20-18(24)19-12-2-4-15(5-3-12)22(25)26/h2-9,13H,10-11H2,1H3,(H2,19,20,24)
InChIKeyAEQKSDOHEXRJRS-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.53
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea

1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea (PubChem CID 43970743) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
PubChem CID43970743
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(N2CC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C18H18N4O5/c1-27-16-8-6-14(7-9-16)21-11-13(10-17(21)23)20-18(24)19-12-2-4-15(5-3-12)22(25)26/h2-9,13H,10-11H2,1H3,(H2,19,20,24)
InChIKeyAEQKSDOHEXRJRS-UHFFFAOYSA-N
XLogP2.53
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
CID 7533363
N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434
1-(4-methoxyphenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513873
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465
methyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 43969881
methyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7545296
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-(3,4-dichlorophenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545335
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564287
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea (CID 43970743) is 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea is COc1ccc(N2CC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea?
The InChIKey is AEQKSDOHEXRJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-27-16-8-6-14(7-9-16)21-11-13(10-17(21)23)20-18(24)19-12-2-4-15(5-3-12)22(25)26/h2-9,13H,10-11H2,1H3,(H2,19,20,24).
What are the key properties of 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea?
1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea has a molecular weight of 370.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 43970743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).