N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide

C17H21NO3 — CID 114826581

IUPACN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)NCc2cccc(C#CCCO)c2)CO1
InChIInChI=1S/C17H21NO3/c1-13-9-16(12-21-13)17(20)18-11-15-7-4-6-14(10-15)5-2-3-8-19/h4,6-7,10,13,16,19H,3,8-9,11-12H2,1H3,(H,18,20)
InChIKeyKZOJPUVBGLLJIG-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.46
Rot. Bonds4

About N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide

N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide (PubChem CID 114826581) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
PubChem CID114826581
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)NCc2cccc(C#CCCO)c2)CO1
InChIInChI=1S/C17H21NO3/c1-13-9-16(12-21-13)17(20)18-11-15-7-4-6-14(10-15)5-2-3-8-19/h4,6-7,10,13,16,19H,3,8-9,11-12H2,1H3,(H,18,20)
InChIKeyKZOJPUVBGLLJIG-UHFFFAOYSA-N
XLogP1.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.46
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-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826565
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
CID 103021873
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114823258
4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-but-2-ynyl-5-methyloxolane-3-carboxamide
CID 126992947

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide (CID 114826581) is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide is CC1CC(C(=O)NCc2cccc(C#CCCO)c2)CO1.
What is the InChIKey of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide?
The InChIKey is KZOJPUVBGLLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-9-16(12-21-13)17(20)18-11-15-7-4-6-14(10-15)5-2-3-8-19/h4,6-7,10,13,16,19H,3,8-9,11-12H2,1H3,(H,18,20).
What are the key properties of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide?
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114826581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).