N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide

C14H17NO2 — CID 113396880

IUPACN-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
SMILESCCNC(=O)c1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C14H17NO2/c1-3-15-14(17)13-8-7-12(11(2)10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17)
InChIKeyBUNMBYNGNALMDW-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.48
Rot. Bonds3

About N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide

N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide (PubChem CID 113396880) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
PubChem CID113396880
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
SMILESCCNC(=O)c1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C14H17NO2/c1-3-15-14(17)13-8-7-12(11(2)10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17)
InChIKeyBUNMBYNGNALMDW-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
CID 60814559
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
CID 81458928
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide?
The IUPAC name of N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide (CID 113396880) is N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide.
What is the SMILES notation for N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide?
The canonical SMILES for N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide is CCNC(=O)c1ccc(C#CCCO)c(C)c1.
What is the InChIKey of N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide?
The InChIKey is BUNMBYNGNALMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-15-14(17)13-8-7-12(11(2)10-13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3,(H,15,17).
What are the key properties of N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide?
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide has a molecular weight of 231.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide is sourced from PubChem (CID 113396880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).