1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

C16H22BrN3O2 — CID 42698489

IUPAC1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H22BrN3O2/c1-11(2)14(15(21)20-8-3-4-9-20)19-16(22)18-13-7-5-6-12(17)10-13/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyQRORWPDVSYWQFC-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.22
Rot. Bonds4

About 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (PubChem CID 42698489) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
PubChem CID42698489
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCCC1
InChIInChI=1S/C16H22BrN3O2/c1-11(2)14(15(21)20-8-3-4-9-20)19-16(22)18-13-7-5-6-12(17)10-13/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyQRORWPDVSYWQFC-UHFFFAOYSA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698490
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
1-(3-acetylphenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94819026
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54194775
2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874494
1-(3-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704037
N-(3-bromophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31693337
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (CID 42698489) is 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is CC(C)C(NC(=O)Nc1cccc(Br)c1)C(=O)N1CCCC1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The InChIKey is QRORWPDVSYWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-11(2)14(15(21)20-8-3-4-9-20)19-16(22)18-13-7-5-6-12(17)10-13/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea has a molecular weight of 368.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 42698489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).