1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea

C21H28N4O — CID 46830771

IUPAC1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C21H28N4O/c26-21(23-13-2-5-16-25-14-3-1-4-15-25)24-20-10-8-18(9-11-20)19-7-6-12-22-17-19/h6-12,17H,1-5,13-16H2,(H2,23,24,26)
InChIKeyVQCSQLSSMLSFLL-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.14
Rot. Bonds7

About 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea

1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 46830771) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
PubChem CID46830771
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C21H28N4O/c26-21(23-13-2-5-16-25-14-3-1-4-15-25)24-20-10-8-18(9-11-20)19-7-6-12-22-17-19/h6-12,17H,1-5,13-16H2,(H2,23,24,26)
InChIKeyVQCSQLSSMLSFLL-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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Related Compounds

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1-Isoquinolin-5-yl-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}urea
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1-Isoquinolin-5-yl-3-{[4-(thiomorpholin-4-yl)phenyl]methyl}urea
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CID 10385845

Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (CID 46830771) is 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is VQCSQLSSMLSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(23-13-2-5-16-25-14-3-1-4-15-25)24-20-10-8-18(9-11-20)19-7-6-12-22-17-19/h6-12,17H,1-5,13-16H2,(H2,23,24,26).
What are the key properties of 1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
1-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)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-(4-piperidin-1-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 46830771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).