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

C26H31N5O3 — CID 45486697

IUPAC1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C26H31N5O3/c1-19(32)20-7-6-8-21(17-20)28-26(33)29-22-9-10-25(23(18-22)24-11-12-27-30(24)2)34-16-15-31-13-4-3-5-14-31/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,28,29,33)
InChIKeyKHUSEEHFCIPZMS-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.80
Rot. Bonds8

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

1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486697) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486697
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C26H31N5O3/c1-19(32)20-7-6-8-21(17-20)28-26(33)29-22-9-10-25(23(18-22)24-11-12-27-30(24)2)34-16-15-31-13-4-3-5-14-31/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,28,29,33)
InChIKeyKHUSEEHFCIPZMS-UHFFFAOYSA-N
XLogP4.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486697) is 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is KHUSEEHFCIPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-19(32)20-7-6-8-21(17-20)28-26(33)29-22-9-10-25(23(18-22)24-11-12-27-30(24)2)34-16-15-31-13-4-3-5-14-31/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 461.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).