N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide

C14H16N2O3 — CID 81476925

IUPACN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1C#CCCO
InChIInChI=1S/C14H16N2O3/c1-10-5-6-12(14(19)16-9-13(15)18)8-11(10)4-2-3-7-17/h5-6,8,17H,3,7,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyLFIGTCRAMJFMMG-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.06
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide

N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide (PubChem CID 81476925) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
PubChem CID81476925
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1C#CCCO
InChIInChI=1S/C14H16N2O3/c1-10-5-6-12(14(19)16-9-13(15)18)8-11(10)4-2-3-7-17/h5-6,8,17H,3,7,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyLFIGTCRAMJFMMG-UHFFFAOYSA-N
XLogP-0.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
CID 61034072
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
CID 81458928
3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114389062
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816589
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide (CID 81476925) is N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(N)=O)cc1C#CCCO.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide?
The InChIKey is LFIGTCRAMJFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-5-6-12(14(19)16-9-13(15)18)8-11(10)4-2-3-7-17/h5-6,8,17H,3,7,9H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide?
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide has a molecular weight of 260.29 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide is sourced from PubChem (CID 81476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).