1-butyl-3-octylurea

C13H28N2O — CID 17269600

IUPAC1-butyl-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C13H28N2O/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyLZKAJUUYBJZSLN-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.45
Rot. Bonds10

About 1-butyl-3-octylurea

1-butyl-3-octylurea (PubChem CID 17269600) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-butyl-3-octylurea.

Molecular Properties

Compound Name1-butyl-3-octylurea
PubChem CID17269600
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-butyl-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C13H28N2O/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyLZKAJUUYBJZSLN-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-propyl-3-tridecylurea
CID 10934987
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-hexyl-3-hydroxyurea
CID 57210959
1-methyl-3-nonylurea
CID 91937244
6-(octylcarbamoylamino)hexanamide
CID 11833003
2-(heptylcarbamoylamino)acetic acid
CID 43129060
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-octylurea?
The IUPAC name of 1-butyl-3-octylurea (CID 17269600) is 1-butyl-3-octylurea.
What is the SMILES notation for 1-butyl-3-octylurea?
The canonical SMILES for 1-butyl-3-octylurea is CCCCCCCCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-octylurea?
The InChIKey is LZKAJUUYBJZSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-5-7-8-9-10-12-15-13(16)14-11-6-4-2/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-octylurea?
1-butyl-3-octylurea has a molecular weight of 228.38 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-octylurea is sourced from PubChem (CID 17269600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).