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

C25H34BrN3O — CID 126711384

IUPAC1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C25H34BrN3O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-22(26)17-19(24)2/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyMYUASMLCKODDJG-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.44
Rot. Bonds7

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

1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711384) has the molecular formula C25H34BrN3O and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711384
Molecular FormulaC25H34BrN3O
Molecular Weight472.47 g/mol
Exact Mass471.19
IUPAC Name1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C25H34BrN3O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-22(26)17-19(24)2/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyMYUASMLCKODDJG-UHFFFAOYSA-N
XLogP6.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 56.44
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-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711384) is 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2C)CC1.
What is the InChIKey of 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is MYUASMLCKODDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-22(26)17-19(24)2/h5-7,9-12,17,20,23H,4,8,13-16,18H2,1-3H3,(H,27,30).
What are the key properties of 1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 472.47 g/mol, XLogP of 6.44, 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-bromo-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).