N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide

C13H14N2O3 — CID 75433492

IUPACN-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide
SMILESC#CCC(NC(=O)c1ccccc1OC)C(N)=O
InChIInChI=1S/C13H14N2O3/c1-3-6-10(12(14)16)15-13(17)9-7-4-5-8-11(9)18-2/h1,4-5,7-8,10H,6H2,2H3,(H2,14,16)(H,15,17)
InChIKeyLPUDRJRNGOXCSF-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.30
Rot. Bonds5

About N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide

N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide (PubChem CID 75433492) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide
PubChem CID75433492
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide
SMILESC#CCC(NC(=O)c1ccccc1OC)C(N)=O
InChIInChI=1S/C13H14N2O3/c1-3-6-10(12(14)16)15-13(17)9-7-4-5-8-11(9)18-2/h1,4-5,7-8,10H,6H2,2H3,(H2,14,16)(H,15,17)
InChIKeyLPUDRJRNGOXCSF-UHFFFAOYSA-N
XLogP0.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(3S)-4-methylpent-1-yn-3-yl]benzamide
CID 167135250
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-amino-3-methoxy-N-pent-4-yn-2-ylbenzamide
CID 113476878
2-methoxybenzohydrazide
CID 24051
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847975
N-butan-2-yl-2-methoxybenzamide
CID 3117660
N-(1-aminobutan-2-yl)-2-methoxybenzamide
CID 63753352
2-methoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94867704
2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide
CID 75436494
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide?
The IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide (CID 75433492) is N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide.
What is the SMILES notation for N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide?
The canonical SMILES for N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide is C#CCC(NC(=O)c1ccccc1OC)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide?
The InChIKey is LPUDRJRNGOXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-6-10(12(14)16)15-13(17)9-7-4-5-8-11(9)18-2/h1,4-5,7-8,10H,6H2,2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide?
N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide has a molecular weight of 246.27 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide is sourced from PubChem (CID 75433492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).