N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide

C16H21NO3 — CID 156856949

IUPACN-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
SMILESCC#CCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,5-8,12H2,1-2H3,(H,17,19)
InChIKeyVCDRPAGDIXKGME-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.60
Rot. Bonds7

About N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide

N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide (PubChem CID 156856949) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
PubChem CID156856949
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
SMILESCC#CCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,5-8,12H2,1-2H3,(H,17,19)
InChIKeyVCDRPAGDIXKGME-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-ynamide
CID 156856948
N-[(4-hydroxy-3-methoxyphenyl)methyl]undec-10-ynamide
CID 3032050
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
7-(3,5-diethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]hept-6-ynamide
CID 156856937
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
CID 171391573
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide;methyl 3-amino-4-hydroxybenzoate
CID 68817622
3-(2,3-dichlorophenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 55690888

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide (CID 156856949) is N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide is CC#CCCCCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide?
The InChIKey is VCDRPAGDIXKGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,5-8,12H2,1-2H3,(H,17,19).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide?
N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide has a molecular weight of 275.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide is sourced from PubChem (CID 156856949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).