butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C16H24N2O3 — CID 24531028

IUPACbutyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCCCCOC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-4-5-10-21-15(19)14-8-6-13(7-9-14)11-17-16(20)18-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyZMXTYGNZSKDIBA-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.85
Rot. Bonds7

About butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 24531028) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID24531028
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebutyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCCCCOC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-4-5-10-21-15(19)14-8-6-13(7-9-14)11-17-16(20)18-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyZMXTYGNZSKDIBA-UHFFFAOYSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915075
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8934746
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914880
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
butyl 4-(hydroxymethyl)benzoate
CID 54464600

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 24531028) is butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CCCCOC(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is ZMXTYGNZSKDIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-10-21-15(19)14-8-6-13(7-9-14)11-17-16(20)18-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,18,20).
What are the key properties of butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 24531028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).