1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea

C22H29N3O — CID 46831055

IUPAC1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H29N3O/c26-22(23-15-5-8-18-25-16-6-2-7-17-25)24-21-13-11-20(12-14-21)19-9-3-1-4-10-19/h1,3-4,9-14H,2,5-8,15-18H2,(H2,23,24,26)
InChIKeyMUIUUGJVKFYPIF-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.74
Rot. Bonds7

About 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea

1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 46831055) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea
PubChem CID46831055
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H29N3O/c26-22(23-15-5-8-18-25-16-6-2-7-17-25)24-21-13-11-20(12-14-21)19-9-3-1-4-10-19/h1,3-4,9-14H,2,5-8,15-18H2,(H2,23,24,26)
InChIKeyMUIUUGJVKFYPIF-UHFFFAOYSA-N
XLogP4.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea (CID 46831055) is 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is MUIUUGJVKFYPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c26-22(23-15-5-8-18-25-16-6-2-7-17-25)24-21-13-11-20(12-14-21)19-9-3-1-4-10-19/h1,3-4,9-14H,2,5-8,15-18H2,(H2,23,24,26).
What are the key properties of 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea?
1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 351.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 46831055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).