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

C25H31N5O3 — CID 45486652

IUPAC1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C25H31N5O3/c1-29-23(11-12-26-29)22-18-20(28-25(31)27-19-7-6-8-21(17-19)32-2)9-10-24(22)33-16-15-30-13-4-3-5-14-30/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,27,28,31)
InChIKeyNDIKWQNMRLFVIL-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.60
Rot. Bonds8

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

1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 45486652) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
PubChem CID45486652
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C25H31N5O3/c1-29-23(11-12-26-29)22-18-20(28-25(31)27-19-7-6-8-21(17-19)32-2)9-10-24(22)33-16-15-30-13-4-3-5-14-30/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,27,28,31)
InChIKeyNDIKWQNMRLFVIL-UHFFFAOYSA-N
XLogP4.60
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 45486652) is 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is COc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is NDIKWQNMRLFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-29-23(11-12-26-29)22-18-20(28-25(31)27-19-7-6-8-21(17-19)32-2)9-10-24(22)33-16-15-30-13-4-3-5-14-30/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).