N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide

C14H19NO3 — CID 111463479

IUPACN-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
SMILESCCC(O)(CC)CNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H19NO3/c1-3-14(18,4-2)10-15-13(17)12-7-5-11(9-16)6-8-12/h5-9,18H,3-4,10H2,1-2H3,(H,15,17)
InChIKeyWMNKPLRXFHMYMK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.78
Rot. Bonds6

About N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide

N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide (PubChem CID 111463479) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
PubChem CID111463479
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
SMILESCCC(O)(CC)CNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H19NO3/c1-3-14(18,4-2)10-15-13(17)12-7-5-11(9-16)6-8-12/h5-9,18H,3-4,10H2,1-2H3,(H,15,17)
InChIKeyWMNKPLRXFHMYMK-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(2-ethyl-2-hydroxybutyl)benzamide
CID 111483322
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
4-formyl-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111463682
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-(2-ethyl-2-hydroxybutyl)-4-(methoxymethyl)benzamide
CID 65112007
4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
N-butyl-4-formylbenzamide
CID 118474745
N-[2-[(2-ethyl-2-hydroxybutyl)amino]ethyl]-4-methylbenzamide
CID 114492846
4-formyl-N-octylbenzamide
CID 59691779
4-formyl-N-tricosylbenzamide
CID 166066746
N-(2-ethyl-2-hydroxyhexyl)-4-hydroxybenzamide
CID 142176997
3-N-(2-ethyl-2-hydroxybutyl)-1-N-methylbenzene-1,3-dicarboxamide
CID 111483358

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide (CID 111463479) is N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide is CCC(O)(CC)CNC(=O)c1ccc(C=O)cc1.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide?
The InChIKey is WMNKPLRXFHMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(18,4-2)10-15-13(17)12-7-5-11(9-16)6-8-12/h5-9,18H,3-4,10H2,1-2H3,(H,15,17).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide?
N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide is sourced from PubChem (CID 111463479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).