1-butyl-3-[(2-hydroxyphenyl)methyl]urea

C12H18N2O2 — CID 115598931

IUPAC1-butyl-3-[(2-hydroxyphenyl)methyl]urea
SMILESCCCCNC(=O)NCc1ccccc1O
InChIInChI=1S/C12H18N2O2/c1-2-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
InChIKeyFGBGXKMUPWHOAD-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.99
Rot. Bonds5

About 1-butyl-3-[(2-hydroxyphenyl)methyl]urea

1-butyl-3-[(2-hydroxyphenyl)methyl]urea (PubChem CID 115598931) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-butyl-3-[(2-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2-hydroxyphenyl)methyl]urea
PubChem CID115598931
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-butyl-3-[(2-hydroxyphenyl)methyl]urea
SMILESCCCCNC(=O)NCc1ccccc1O
InChIInChI=1S/C12H18N2O2/c1-2-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
InChIKeyFGBGXKMUPWHOAD-UHFFFAOYSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177
1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea
CID 42612059
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[(2-hydroxyphenyl)methyl]-3-(2-oxopropyl)urea
CID 117235475
N-[(2-hydroxyphenyl)methyl]octadecanamide
CID 154122787
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741
N-(butylcarbamoyl)-2-hydroxybenzamide
CID 142955512
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
N-(3-butoxypropyl)-2-(2-hydroxyphenyl)acetamide
CID 115601163
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
1-(3-methoxypropyl)-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 86999004

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-butyl-3-[(2-hydroxyphenyl)methyl]urea (CID 115598931) is 1-butyl-3-[(2-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(2-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(2-hydroxyphenyl)methyl]urea is CCCCNC(=O)NCc1ccccc1O.
What is the InChIKey of 1-butyl-3-[(2-hydroxyphenyl)methyl]urea?
The InChIKey is FGBGXKMUPWHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[(2-hydroxyphenyl)methyl]urea?
1-butyl-3-[(2-hydroxyphenyl)methyl]urea has a molecular weight of 222.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 115598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).