1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H32BrN3O — CID 126711301

IUPAC1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H32BrN3O/c1-3-7-19(2)27-16-14-23(15-17-27)28(18-20-8-5-4-6-9-20)24(29)26-22-12-10-21(25)11-13-22/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,26,29)
InChIKeyFFBKFICENZIZPC-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.14
Rot. Bonds7

About 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711301) has the molecular formula C24H32BrN3O and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711301
Molecular FormulaC24H32BrN3O
Molecular Weight458.44 g/mol
Exact Mass457.17
IUPAC Name1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H32BrN3O/c1-3-7-19(2)27-16-14-23(15-17-27)28(18-20-8-5-4-6-9-20)24(29)26-22-12-10-21(25)11-13-22/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,26,29)
InChIKeyFFBKFICENZIZPC-UHFFFAOYSA-N
XLogP6.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711301) is 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is FFBKFICENZIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O/c1-3-7-19(2)27-16-14-23(15-17-27)28(18-20-8-5-4-6-9-20)24(29)26-22-12-10-21(25)11-13-22/h4-6,8-13,19,23H,3,7,14-18H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 458.44 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).