1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea

C18H17BrN4O3 — CID 46196744

IUPAC1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea
SMILESO=C(NNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1
InChIInChI=1S/C18H17BrN4O3/c19-13-6-8-15(9-7-13)23-11-12(10-16(23)24)17(25)21-22-18(26)20-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,25)(H2,20,22,26)
InChIKeyVVJXUEQONUPUPO-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.65
Rot. Bonds3

About 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea

1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea (PubChem CID 46196744) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea
PubChem CID46196744
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea
SMILESO=C(NNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1
InChIInChI=1S/C18H17BrN4O3/c19-13-6-8-15(9-7-13)23-11-12(10-16(23)24)17(25)21-22-18(26)20-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,25)(H2,20,22,26)
InChIKeyVVJXUEQONUPUPO-UHFFFAOYSA-N
XLogP2.65
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-bromophenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39348541
(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
(3R)-N-(2-bromophenyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1040479
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
(3S)-1-(4-bromophenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1286829
(3R)-1-(4-chlorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 785744
N-benzyl-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2872612
1-(4-bromophenyl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 42656080
(3S)-1-(4-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932064
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191
1-(4-bromophenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513457
(3S)-1-(4-bromophenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7207517

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea (CID 46196744) is 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea is O=C(NNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1.
What is the InChIKey of 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea?
The InChIKey is VVJXUEQONUPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c19-13-6-8-15(9-7-13)23-11-12(10-16(23)24)17(25)21-22-18(26)20-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,25)(H2,20,22,26).
What are the key properties of 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea?
1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea has a molecular weight of 417.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 46196744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).