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

C14H16N2O4 — CID 61034072

IUPACN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(N)=O)cc1C#CCCO
InChIInChI=1S/C14H16N2O4/c1-20-12-6-5-11(14(19)16-9-13(15)18)8-10(12)4-2-3-7-17/h5-6,8,17H,3,7,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyMAXVHMOABRVCKR-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.36
Rot. Bonds5

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

N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide (PubChem CID 61034072) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
PubChem CID61034072
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(N)=O)cc1C#CCCO
InChIInChI=1S/C14H16N2O4/c1-20-12-6-5-11(14(19)16-9-13(15)18)8-10(12)4-2-3-7-17/h5-6,8,17H,3,7,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyMAXVHMOABRVCKR-UHFFFAOYSA-N
XLogP-0.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylbenzamide
CID 81476925
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide (CID 61034072) is N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(N)=O)cc1C#CCCO.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide?
The InChIKey is MAXVHMOABRVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-12-6-5-11(14(19)16-9-13(15)18)8-10(12)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-methoxybenzamide?
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide has a molecular weight of 276.29 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide is sourced from PubChem (CID 61034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).