1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea

C20H22BrN3O2 — CID 93095777

IUPAC1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H22BrN3O2/c21-16-8-10-17(11-9-16)22-20(26)23-18(14-15-6-2-1-3-7-15)19(25)24-12-4-5-13-24/h1-3,6-11,18H,4-5,12-14H2,(H2,22,23,26)/t18-/m0/s1
InChIKeyLWXJYTVTVMUJLQ-SFHVURJKSA-N
MW416.32 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea

1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea (PubChem CID 93095777) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea
PubChem CID93095777
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H22BrN3O2/c21-16-8-10-17(11-9-16)22-20(26)23-18(14-15-6-2-1-3-7-15)19(25)24-12-4-5-13-24/h1-3,6-11,18H,4-5,12-14H2,(H2,22,23,26)/t18-/m0/s1
InChIKeyLWXJYTVTVMUJLQ-SFHVURJKSA-N
XLogP3.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(1R,2R)-N-((S)-1-(4-(5-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CID 44573131
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CID 67255983
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CID 10292768
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cis-(1R,2S)-N-[(2S)-1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 74763829
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CID 2969896
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea (CID 93095777) is 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea is O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea?
The InChIKey is LWXJYTVTVMUJLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c21-16-8-10-17(11-9-16)22-20(26)23-18(14-15-6-2-1-3-7-15)19(25)24-12-4-5-13-24/h1-3,6-11,18H,4-5,12-14H2,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea?
1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea has a molecular weight of 416.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]urea is sourced from PubChem (CID 93095777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).