N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide

C17H23NO3 — CID 103021873

IUPACN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)NCc1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-17(2,21-3)12-16(20)18-13-15-9-6-8-14(11-15)7-4-5-10-19/h6,8-9,11,19H,5,10,12-13H2,1-3H3,(H,18,20)
InChIKeyBFYRNLKELKHSBX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.85
Rot. Bonds6

About N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide

N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide (PubChem CID 103021873) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
PubChem CID103021873
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)NCc1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO3/c1-17(2,21-3)12-16(20)18-13-15-9-6-8-14(11-15)7-4-5-10-19/h6,8-9,11,19H,5,10,12-13H2,1-3H3,(H,18,20)
InChIKeyBFYRNLKELKHSBX-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.85
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-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021843
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826581
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
CID 157153796
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
N-[[3-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 63310818
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide?
The IUPAC name of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide (CID 103021873) is N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)NCc1cccc(C#CCCO)c1.
What is the InChIKey of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide?
The InChIKey is BFYRNLKELKHSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,21-3)12-16(20)18-13-15-9-6-8-14(11-15)7-4-5-10-19/h6,8-9,11,19H,5,10,12-13H2,1-3H3,(H,18,20).
What are the key properties of N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide?
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide has a molecular weight of 289.38 g/mol, XLogP of 1.85, 6 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]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).