1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C30H36ClN3O2 — CID 126711299

IUPAC1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C30H36ClN3O2/c1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28/h4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35)
InChIKeyJNJHJDFOCNLZAB-UHFFFAOYSA-N
MW506.09 g/mol
LogP7.82
Rot. Bonds9

About 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711299) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711299
Molecular FormulaC30H36ClN3O2
Molecular Weight506.09 g/mol
Exact Mass505.25
IUPAC Name1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C30H36ClN3O2/c1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28/h4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35)
InChIKeyJNJHJDFOCNLZAB-UHFFFAOYSA-N
XLogP7.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711299) is 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is JNJHJDFOCNLZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c1-3-7-23(2)33-20-18-27(19-21-33)34(22-24-8-5-4-6-9-24)30(35)32-26-12-16-29(17-13-26)36-28-14-10-25(31)11-15-28/h4-6,8-17,23,27H,3,7,18-22H2,1-2H3,(H,32,35).
What are the key properties of 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 506.09 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).