[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid

C12H19BN2O3 — CID 11673237

IUPAC[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid
SMILESCCCCNC(=O)N(C)c1cccc(B(O)O)c1
InChIInChI=1S/C12H19BN2O3/c1-3-4-8-14-12(16)15(2)11-7-5-6-10(9-11)13(17)18/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyRBQXDMZHXSTPQA-UHFFFAOYSA-N
MW250.11 g/mol
LogP0.31
Rot. Bonds5

About [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid

[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid (PubChem CID 11673237) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid
PubChem CID11673237
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid
SMILESCCCCNC(=O)N(C)c1cccc(B(O)O)c1
InChIInChI=1S/C12H19BN2O3/c1-3-4-8-14-12(16)15(2)11-7-5-6-10(9-11)13(17)18/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyRBQXDMZHXSTPQA-UHFFFAOYSA-N
XLogP0.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11558369
1-(3-hydroxyphenyl)-1-methyl-3-propylurea
CID 107734166
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
6-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107737234
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
CID 177246823
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382

Frequently Asked Questions

What is the IUPAC name of [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid?
The IUPAC name of [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid (CID 11673237) is [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid.
What is the SMILES notation for [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid?
The canonical SMILES for [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid is CCCCNC(=O)N(C)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid?
The InChIKey is RBQXDMZHXSTPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-3-4-8-14-12(16)15(2)11-7-5-6-10(9-11)13(17)18/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,14,16).
What are the key properties of [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid?
[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid has a molecular weight of 250.11 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid is sourced from PubChem (CID 11673237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).