1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea

C17H26ClN3O2 — CID 71978900

IUPAC1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCC(CNC(=O)NC1CCN(C)CC1)Oc1ccccc1Cl
InChIInChI=1S/C17H26ClN3O2/c1-3-14(23-16-7-5-4-6-15(16)18)12-19-17(22)20-13-8-10-21(2)11-9-13/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22)
InChIKeyZSIIMVLHKYUNDS-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.89
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea

1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 71978900) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID71978900
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCC(CNC(=O)NC1CCN(C)CC1)Oc1ccccc1Cl
InChIInChI=1S/C17H26ClN3O2/c1-3-14(23-16-7-5-4-6-15(16)18)12-19-17(22)20-13-8-10-21(2)11-9-13/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22)
InChIKeyZSIIMVLHKYUNDS-UHFFFAOYSA-N
XLogP2.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea (CID 71978900) is 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea is CCC(CNC(=O)NC1CCN(C)CC1)Oc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is ZSIIMVLHKYUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-3-14(23-16-7-5-4-6-15(16)18)12-19-17(22)20-13-8-10-21(2)11-9-13/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea?
1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 339.87 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)butyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 71978900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).