1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C25H31N5O2 — CID 68565200

IUPAC1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31)
InChIKeyVRZUDQNRTCEYKK-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.61
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68565200) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68565200
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31)
InChIKeyVRZUDQNRTCEYKK-UHFFFAOYSA-N
XLogP4.61
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68565200) is 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is VRZUDQNRTCEYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-32-24-7-5-6-20(16-24)19-30(15-14-29-12-3-2-4-13-29)25(31)28-23-10-8-21(9-11-23)22-17-26-27-18-22/h5-11,16-18H,2-4,12-15,19H2,1H3,(H,26,27)(H,28,31).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 433.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68565200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).