3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea

C24H30BrN3O — CID 46884426

IUPAC3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESO=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H30BrN3O/c25-20-10-12-22(13-11-20)28(24(29)26-18-19-6-2-1-3-7-19)23-14-16-27(17-15-23)21-8-4-5-9-21/h1-3,6-7,10-13,21,23H,4-5,8-9,14-18H2,(H,26,29)
InChIKeyDLEHGKOYLBSEGL-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.57
Rot. Bonds5

About 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea

3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea (PubChem CID 46884426) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea
PubChem CID46884426
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea
SMILESO=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H30BrN3O/c25-20-10-12-22(13-11-20)28(24(29)26-18-19-6-2-1-3-7-19)23-14-16-27(17-15-23)21-8-4-5-9-21/h1-3,6-7,10-13,21,23H,4-5,8-9,14-18H2,(H,26,29)
InChIKeyDLEHGKOYLBSEGL-UHFFFAOYSA-N
XLogP5.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea?
The IUPAC name of 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea (CID 46884426) is 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea.
What is the SMILES notation for 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea?
The canonical SMILES for 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea is O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea?
The InChIKey is DLEHGKOYLBSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O/c25-20-10-12-22(13-11-20)28(24(29)26-18-19-6-2-1-3-7-19)23-14-16-27(17-15-23)21-8-4-5-9-21/h1-3,6-7,10-13,21,23H,4-5,8-9,14-18H2,(H,26,29).
What are the key properties of 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea?
3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea has a molecular weight of 456.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)urea is sourced from PubChem (CID 46884426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).