1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

C25H31N5O2 — CID 45486731

IUPAC1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIInChI=1S/C25H31N5O2/c1-19-6-8-20(9-7-19)27-25(31)28-21-10-11-24(22(18-21)23-12-13-26-29(23)2)32-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31)
InChIKeyCLTKQFKWKQEFET-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.90
Rot. Bonds7

About 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea

1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486731) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486731
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1
InChIInChI=1S/C25H31N5O2/c1-19-6-8-20(9-7-19)27-25(31)28-21-10-11-24(22(18-21)23-12-13-26-29(23)2)32-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31)
InChIKeyCLTKQFKWKQEFET-UHFFFAOYSA-N
XLogP4.90
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486731) is 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is CLTKQFKWKQEFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-6-8-20(9-7-19)27-25(31)28-21-10-11-24(22(18-21)23-12-13-26-29(23)2)32-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 433.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).