1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea

C16H21BrN4O2 — CID 166626814

IUPAC1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(C2CCNCC2)C1=O
InChIInChI=1S/C16H21BrN4O2/c17-11-1-3-12(4-2-11)19-16(23)20-14-7-10-21(15(14)22)13-5-8-18-9-6-13/h1-4,13-14,18H,5-10H2,(H2,19,20,23)
InChIKeyXRXSAOBBEYHYEE-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.92
Rot. Bonds3

About 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea

1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea (PubChem CID 166626814) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea
PubChem CID166626814
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(C2CCNCC2)C1=O
InChIInChI=1S/C16H21BrN4O2/c17-11-1-3-12(4-2-11)19-16(23)20-14-7-10-21(15(14)22)13-5-8-18-9-6-13/h1-4,13-14,18H,5-10H2,(H2,19,20,23)
InChIKeyXRXSAOBBEYHYEE-UHFFFAOYSA-N
XLogP1.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Bromophenyl)-2-(1-piperidinyl)acetamide
CID 326998
1-(4-Bromophenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6468110
4-[1-(4-Bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 648829
US10208071, Table 3.3
CID 2622535
1-(4-Bromophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 6468112
((2S,4S)-4-(4-(4-bromophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439336
1-(4-Bromophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783216
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526011
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098
1-(4-Bromophenyl)-2,4-imidazolidinedione
CID 870624
N-(4-bromophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1094961
N-(4-bromophenyl)-N'-(1-propyl-4-piperidinyl)urea
CID 6467005

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea (CID 166626814) is 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea is O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCNCC2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea?
The InChIKey is XRXSAOBBEYHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c17-11-1-3-12(4-2-11)19-16(23)20-14-7-10-21(15(14)22)13-5-8-18-9-6-13/h1-4,13-14,18H,5-10H2,(H2,19,20,23).
What are the key properties of 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea?
1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea has a molecular weight of 381.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 166626814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).