N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide

C17H21NO3 — CID 62215167

IUPACN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1C#CCO)C(=O)C1CCCCO1
InChIInChI=1S/C17H21NO3/c1-18(17(20)16-10-4-5-12-21-16)13-15-8-3-2-7-14(15)9-6-11-19/h2-3,7-8,16,19H,4-5,10-13H2,1H3
InChIKeyILQPXPUTYARDAU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.56
Rot. Bonds3

About N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide

N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide (PubChem CID 62215167) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide
PubChem CID62215167
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1C#CCO)C(=O)C1CCCCO1
InChIInChI=1S/C17H21NO3/c1-18(17(20)16-10-4-5-12-21-16)13-15-8-3-2-7-14(15)9-6-11-19/h2-3,7-8,16,19H,4-5,10-13H2,1H3
InChIKeyILQPXPUTYARDAU-UHFFFAOYSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 43458438
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
CID 62212658
(2R)-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]oxolane-2-carboxamide
CID 56755678
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropanamide
CID 55091735
N-(2-hydroxyethyl)-N-methyloxane-2-carboxamide
CID 62212648
N-(2-hydroxypropyl)-N-methyloxane-2-carboxamide
CID 62334074
3-[2-(cyclopentyloxymethyl)phenyl]prop-2-yn-1-ol
CID 54969852
(2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
CID 56753523
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
(2S)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]morpholine-2-carboxamide
CID 124685793
3-[2-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63966881
3-[2-(cyclohexyloxymethyl)phenyl]prop-2-yn-1-ol
CID 54969756

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide?
The IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide (CID 62215167) is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide.
What is the SMILES notation for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide?
The canonical SMILES for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide is CN(Cc1ccccc1C#CCO)C(=O)C1CCCCO1.
What is the InChIKey of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide?
The InChIKey is ILQPXPUTYARDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18(17(20)16-10-4-5-12-21-16)13-15-8-3-2-7-14(15)9-6-11-19/h2-3,7-8,16,19H,4-5,10-13H2,1H3.
What are the key properties of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide?
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide is sourced from PubChem (CID 62215167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).