1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C16H22BrN3O2 — CID 108877068

IUPAC1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)NCCc2cccc(Br)c2)CC1=O
InChIInChI=1S/C16H22BrN3O2/c1-11(2)20-10-14(9-15(20)21)19-16(22)18-7-6-12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyPDCMGSNKQMFRSP-UHFFFAOYSA-N
MW368.28 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108877068) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108877068
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)NCCc2cccc(Br)c2)CC1=O
InChIInChI=1S/C16H22BrN3O2/c1-11(2)20-10-14(9-15(20)21)19-16(22)18-7-6-12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,18,19,22)
InChIKeyPDCMGSNKQMFRSP-UHFFFAOYSA-N
XLogP2.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
CID 95774867
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95786499
2-(4-bromophenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736735
1-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 94796717
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108876341
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774853
1-(3,5-dichlorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876978
N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 108875898

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108877068) is 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is CC(C)N1CC(NC(=O)NCCc2cccc(Br)c2)CC1=O.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is PDCMGSNKQMFRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-11(2)20-10-14(9-15(20)21)19-16(22)18-7-6-12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 368.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108877068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).