1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea

C24H29BrN4O2 — CID 166635253

IUPAC1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H29BrN4O2/c25-20-6-8-21(9-7-20)26-24(31)27-22-12-15-29(23(22)30)17-19-10-13-28(14-11-19)16-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2,(H2,26,27,31)
InChIKeyMWMWNTDSFRCHRX-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.08
Rot. Bonds6

About 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea

1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea (PubChem CID 166635253) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
PubChem CID166635253
Molecular FormulaC24H29BrN4O2
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Name1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H29BrN4O2/c25-20-6-8-21(9-7-20)26-24(31)27-22-12-15-29(23(22)30)17-19-10-13-28(14-11-19)16-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2,(H2,26,27,31)
InChIKeyMWMWNTDSFRCHRX-UHFFFAOYSA-N
XLogP4.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea (CID 166635253) is 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea is O=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The InChIKey is MWMWNTDSFRCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c25-20-6-8-21(9-7-20)26-24(31)27-22-12-15-29(23(22)30)17-19-10-13-28(14-11-19)16-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2,(H2,26,27,31).
What are the key properties of 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea has a molecular weight of 485.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-benzylpiperidin-4-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 166635253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).