N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide

C14H18N2O2 — CID 107578672

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C14H18N2O2/c1-3-18-10-14(17)16-13-8-11(2)7-12(9-13)5-4-6-15/h7-9H,3,6,10,15H2,1-2H3,(H,16,17)
InChIKeyUPNSZBYMGJPSPJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.28
Rot. Bonds4

About N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide (PubChem CID 107578672) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
PubChem CID107578672
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C14H18N2O2/c1-3-18-10-14(17)16-13-8-11(2)7-12(9-13)5-4-6-15/h7-9H,3,6,10,15H2,1-2H3,(H,16,17)
InChIKeyUPNSZBYMGJPSPJ-UHFFFAOYSA-N
XLogP1.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.28
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

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-ethoxybutanamide
CID 107578510
ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
CID 107579336
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-(furan-2-yl)propanamide
CID 107578437
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 107577890
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide (CID 107578672) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide is CCOCC(=O)Nc1cc(C)cc(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide?
The InChIKey is UPNSZBYMGJPSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-18-10-14(17)16-13-8-11(2)7-12(9-13)5-4-6-15/h7-9H,3,6,10,15H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide has a molecular weight of 246.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide is sourced from PubChem (CID 107578672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).