N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide

C16H20N2O2 — CID 114826630

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1ccc(NC(=O)C2COC(C)C2)cc1C#CCN
InChIInChI=1S/C16H20N2O2/c1-11-5-6-15(9-13(11)4-3-7-17)18-16(19)14-8-12(2)20-10-14/h5-6,9,12,14H,7-8,10,17H2,1-2H3,(H,18,19)
InChIKeyYOYIECIUELHGBW-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.67
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide (PubChem CID 114826630) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
PubChem CID114826630
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1ccc(NC(=O)C2COC(C)C2)cc1C#CCN
InChIInChI=1S/C16H20N2O2/c1-11-5-6-15(9-13(11)4-3-7-17)18-16(19)14-8-12(2)20-10-14/h5-6,9,12,14H,7-8,10,17H2,1-2H3,(H,18,19)
InChIKeyYOYIECIUELHGBW-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.67
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-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 63333986
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
CID 114824661
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopentane-1-carboxamide
CID 107181332

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide (CID 114826630) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide is Cc1ccc(NC(=O)C2COC(C)C2)cc1C#CCN.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is YOYIECIUELHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-5-6-15(9-13(11)4-3-7-17)18-16(19)14-8-12(2)20-10-14/h5-6,9,12,14H,7-8,10,17H2,1-2H3,(H,18,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.67, 2 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)-4-methylphenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114826630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).