1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea

C15H25N3O2 — CID 19012414

IUPAC1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCCCCNC(=O)NCc1ccc(CCCC)[nH]c1=O
InChIInChI=1S/C15H25N3O2/c1-3-5-7-13-9-8-12(14(19)18-13)11-17-15(20)16-10-6-4-2/h8-9H,3-7,10-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyYDASXFCAKWXEHD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.32
Rot. Bonds8

About 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea

1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea (PubChem CID 19012414) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea
PubChem CID19012414
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCCCCNC(=O)NCc1ccc(CCCC)[nH]c1=O
InChIInChI=1S/C15H25N3O2/c1-3-5-7-13-9-8-12(14(19)18-13)11-17-15(20)16-10-6-4-2/h8-9H,3-7,10-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyYDASXFCAKWXEHD-UHFFFAOYSA-N
XLogP2.32
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
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-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea (CID 19012414) is 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea is CCCCNC(=O)NCc1ccc(CCCC)[nH]c1=O.
What is the InChIKey of 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The InChIKey is YDASXFCAKWXEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-5-7-13-9-8-12(14(19)18-13)11-17-15(20)16-10-6-4-2/h8-9H,3-7,10-11H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea has a molecular weight of 279.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(6-butyl-2-oxo-1H-pyridin-3-yl)methyl]urea is sourced from PubChem (CID 19012414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).