N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide

C15H17NO3 — CID 104630641

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NC1(CO)CCOCC1
InChIInChI=1S/C15H17NO3/c17-12-15(8-10-19-11-9-15)16-14(18)7-6-13-4-2-1-3-5-13/h1-5,17H,8-12H2,(H,16,18)
InChIKeyBIHPEJBFLLBCLM-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.70
Rot. Bonds2

About N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide

N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide (PubChem CID 104630641) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
PubChem CID104630641
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NC1(CO)CCOCC1
InChIInChI=1S/C15H17NO3/c17-12-15(8-10-19-11-9-15)16-14(18)7-6-13-4-2-1-3-5-13/h1-5,17H,8-12H2,(H,16,18)
InChIKeyBIHPEJBFLLBCLM-UHFFFAOYSA-N
XLogP0.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.70
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-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-oxoethyl]benzoic acid
CID 106296960
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
N-[4-(hydroxymethyl)oxan-4-yl]naphthalene-2-carboxamide
CID 103954237
N-[4-(hydroxymethyl)oxan-4-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106704048
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
N-[4-(hydroxymethyl)oxan-4-yl]pyridine-4-carboxamide
CID 113358039
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylprop-2-ynamide
CID 115362542
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
2-(2-fluorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954074
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-2-thiophen-2-ylacetamide
CID 106298493
N-[4-(hydroxymethyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
CID 104630714

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide (CID 104630641) is N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)NC1(CO)CCOCC1.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide?
The InChIKey is BIHPEJBFLLBCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-12-15(8-10-19-11-9-15)16-14(18)7-6-13-4-2-1-3-5-13/h1-5,17H,8-12H2,(H,16,18).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide?
N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide has a molecular weight of 259.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 104630641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).