1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea

C25H32BrN3O2 — CID 46884425

IUPAC1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N(c2ccc(Br)cc2)C2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C25H32BrN3O2/c1-31-24-12-6-19(7-13-24)18-27-25(30)29(22-10-8-20(26)9-11-22)23-14-16-28(17-15-23)21-4-2-3-5-21/h6-13,21,23H,2-5,14-18H2,1H3,(H,27,30)
InChIKeyFFEZHLXOXUSNKU-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.58
Rot. Bonds6

About 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea

1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 46884425) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea
PubChem CID46884425
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N(c2ccc(Br)cc2)C2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C25H32BrN3O2/c1-31-24-12-6-19(7-13-24)18-27-25(30)29(22-10-8-20(26)9-11-22)23-14-16-28(17-15-23)21-4-2-3-5-21/h6-13,21,23H,2-5,14-18H2,1H3,(H,27,30)
InChIKeyFFEZHLXOXUSNKU-UHFFFAOYSA-N
XLogP5.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea (CID 46884425) is 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)N(c2ccc(Br)cc2)C2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is FFEZHLXOXUSNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-31-24-12-6-19(7-13-24)18-27-25(30)29(22-10-8-20(26)9-11-22)23-14-16-28(17-15-23)21-4-2-3-5-21/h6-13,21,23H,2-5,14-18H2,1H3,(H,27,30).
What are the key properties of 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea?
1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 486.45 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 46884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).