1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea

C23H30ClN3O2 — CID 127026144

IUPAC1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea
SMILESCC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-17(2)21-8-3-4-9-22(21)29-15-14-27-12-10-19(11-13-27)25-23(28)26-20-7-5-6-18(24)16-20/h3-9,16-17,19H,10-15H2,1-2H3,(H2,25,26,28)
InChIKeyAIIBCWUCPICMSV-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.13
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea

1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea (PubChem CID 127026144) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea
PubChem CID127026144
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea
SMILESCC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-17(2)21-8-3-4-9-22(21)29-15-14-27-12-10-19(11-13-27)25-23(28)26-20-7-5-6-18(24)16-20/h3-9,16-17,19H,10-15H2,1-2H3,(H2,25,26,28)
InChIKeyAIIBCWUCPICMSV-UHFFFAOYSA-N
XLogP5.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea (CID 127026144) is 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea is CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea?
The InChIKey is AIIBCWUCPICMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-17(2)21-8-3-4-9-22(21)29-15-14-27-12-10-19(11-13-27)25-23(28)26-20-7-5-6-18(24)16-20/h3-9,16-17,19H,10-15H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea?
1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea has a molecular weight of 415.97 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 127026144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).