1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea

C21H28N4O — CID 44611609

IUPAC1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H28N4O/c26-21(22-13-5-8-16-25-14-6-2-7-15-25)24-19-11-12-20(23-17-19)18-9-3-1-4-10-18/h1,3-4,9-12,17H,2,5-8,13-16H2,(H2,22,24,26)
InChIKeyFWCCJDYYJWWQOS-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.14
Rot. Bonds7

About 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea

1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 44611609) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea
PubChem CID44611609
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H28N4O/c26-21(22-13-5-8-16-25-14-6-2-7-15-25)24-19-11-12-20(23-17-19)18-9-3-1-4-10-18/h1,3-4,9-12,17H,2,5-8,13-16H2,(H2,22,24,26)
InChIKeyFWCCJDYYJWWQOS-UHFFFAOYSA-N
XLogP4.14
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea (CID 44611609) is 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1.
What is the InChIKey of 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is FWCCJDYYJWWQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(22-13-5-8-16-25-14-6-2-7-15-25)24-19-11-12-20(23-17-19)18-9-3-1-4-10-18/h1,3-4,9-12,17H,2,5-8,13-16H2,(H2,22,24,26).
What are the key properties of 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea?
1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 352.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-3-pyridinyl)-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 44611609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).