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

C26H33N5O2 — CID 70896923

IUPAC1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C26H33N5O2/c1-33-25-8-5-7-21(17-25)20-31(16-6-15-30-13-3-2-4-14-30)26(32)29-24-11-9-22(10-12-24)23-18-27-28-19-23/h5,7-12,17-19H,2-4,6,13-16,20H2,1H3,(H,27,28)(H,29,32)
InChIKeyMJGUYOIMZHRNLB-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.00
Rot. Bonds9

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

1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 70896923) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID70896923
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C26H33N5O2/c1-33-25-8-5-7-21(17-25)20-31(16-6-15-30-13-3-2-4-14-30)26(32)29-24-11-9-22(10-12-24)23-18-27-28-19-23/h5,7-12,17-19H,2-4,6,13-16,20H2,1H3,(H,27,28)(H,29,32)
InChIKeyMJGUYOIMZHRNLB-UHFFFAOYSA-N
XLogP5.00
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 55.00
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-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 70896923) is 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is MJGUYOIMZHRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-33-25-8-5-7-21(17-25)20-31(16-6-15-30-13-3-2-4-14-30)26(32)29-24-11-9-22(10-12-24)23-18-27-28-19-23/h5,7-12,17-19H,2-4,6,13-16,20H2,1H3,(H,27,28)(H,29,32).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 447.58 g/mol, XLogP of 5.00, 9 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-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 70896923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).