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

C20H26N4O2 — CID 46830772

IUPAC1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H26N4O2/c25-20(22-10-1-2-11-24-12-14-26-15-13-24)23-19-7-5-17(6-8-19)18-4-3-9-21-16-18/h3-9,16H,1-2,10-15H2,(H2,22,23,25)
InChIKeyOQMLFRFUQKKZIX-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.98
Rot. Bonds7

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

1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 46830772) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
PubChem CID46830772
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H26N4O2/c25-20(22-10-1-2-11-24-12-14-26-15-13-24)23-19-7-5-17(6-8-19)18-4-3-9-21-16-18/h3-9,16H,1-2,10-15H2,(H2,22,23,25)
InChIKeyOQMLFRFUQKKZIX-UHFFFAOYSA-N
XLogP2.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (CID 46830772) is 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is O=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is OQMLFRFUQKKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(22-10-1-2-11-24-12-14-26-15-13-24)23-19-7-5-17(6-8-19)18-4-3-9-21-16-18/h3-9,16H,1-2,10-15H2,(H2,22,23,25).
What are the key properties of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?
1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 354.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 46830772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).