1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea

C24H27N5O2 — CID 43991840

IUPAC1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1
InChIInChI=1S/C24H27N5O2/c1-2-31-21-11-9-19(10-12-21)25-24(30)26-20-8-6-7-18(17-20)22-13-14-23(28-27-22)29-15-4-3-5-16-29/h6-14,17H,2-5,15-16H2,1H3,(H2,25,26,30)
InChIKeyBHEPHSDXXJHVBD-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea

1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43991840) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
PubChem CID43991840
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1
InChIInChI=1S/C24H27N5O2/c1-2-31-21-11-9-19(10-12-21)25-24(30)26-20-8-6-7-18(17-20)22-13-14-23(28-27-22)29-15-4-3-5-16-29/h6-14,17H,2-5,15-16H2,1H3,(H2,25,26,30)
InChIKeyBHEPHSDXXJHVBD-UHFFFAOYSA-N
XLogP5.18
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43991840) is 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea is CCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is BHEPHSDXXJHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-31-21-11-9-19(10-12-21)25-24(30)26-20-8-6-7-18(17-20)22-13-14-23(28-27-22)29-15-4-3-5-16-29/h6-14,17H,2-5,15-16H2,1H3,(H2,25,26,30).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 417.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).