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

C28H41N3O — CID 126711698

IUPAC1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C28H41N3O/c1-6-10-22(2)30-19-17-26(18-20-30)31(21-23-11-8-7-9-12-23)27(32)29-25-15-13-24(14-16-25)28(3,4)5/h7-9,11-16,22,26H,6,10,17-21H2,1-5H3,(H,29,32)
InChIKeyZFHWLTQMRUJRCA-UHFFFAOYSA-N
MW435.66 g/mol
LogP6.67
Rot. Bonds7

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

1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711698) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711698
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C28H41N3O/c1-6-10-22(2)30-19-17-26(18-20-30)31(21-23-11-8-7-9-12-23)27(32)29-25-15-13-24(14-16-25)28(3,4)5/h7-9,11-16,22,26H,6,10,17-21H2,1-5H3,(H,29,32)
InChIKeyZFHWLTQMRUJRCA-UHFFFAOYSA-N
XLogP6.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 56.67
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-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711698) is 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is ZFHWLTQMRUJRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O/c1-6-10-22(2)30-19-17-26(18-20-30)31(21-23-11-8-7-9-12-23)27(32)29-25-15-13-24(14-16-25)28(3,4)5/h7-9,11-16,22,26H,6,10,17-21H2,1-5H3,(H,29,32).
What are the key properties of 1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 435.66 g/mol, XLogP of 6.67, 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-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).