(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide

C16H23NO3 — CID 6442578

IUPAC(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
SMILESCOc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O
InChIInChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+
InChIKeyUTTHCQMKBGTYNK-GQCTYLIASA-N
MW277.36 g/mol
LogP3.01
Rot. Bonds7

About (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide

(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide (PubChem CID 6442578) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide.

Molecular Properties

Compound Name(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
PubChem CID6442578
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
SMILESCOc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O
InChIInChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+
InChIKeyUTTHCQMKBGTYNK-GQCTYLIASA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide?
The IUPAC name of (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide (CID 6442578) is (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide.
What is the SMILES notation for (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide?
The canonical SMILES for (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide is COc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O.
What is the InChIKey of (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide?
The InChIKey is UTTHCQMKBGTYNK-GQCTYLIASA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+.
What are the key properties of (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide?
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide has a molecular weight of 277.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide is sourced from PubChem (CID 6442578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).