N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide

C15H21NO3 — CID 89411113

IUPACN-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C)c(OCCCO)c(C)c1
InChIInChI=1S/C15H21NO3/c1-4-14(18)16-10-13-8-11(2)15(12(3)9-13)19-7-5-6-17/h4,8-9,17H,1,5-7,10H2,2-3H3,(H,16,18)
InChIKeyZTRBONHZPPUTBD-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.87
Rot. Bonds7

About N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide

N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide (PubChem CID 89411113) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide
PubChem CID89411113
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C)c(OCCCO)c(C)c1
InChIInChI=1S/C15H21NO3/c1-4-14(18)16-10-13-8-11(2)15(12(3)9-13)19-7-5-6-17/h4,8-9,17H,1,5-7,10H2,2-3H3,(H,16,18)
InChIKeyZTRBONHZPPUTBD-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide (CID 89411113) is N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(C)c(OCCCO)c(C)c1.
What is the InChIKey of N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide?
The InChIKey is ZTRBONHZPPUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-14(18)16-10-13-8-11(2)15(12(3)9-13)19-7-5-6-17/h4,8-9,17H,1,5-7,10H2,2-3H3,(H,16,18).
What are the key properties of N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide?
N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide has a molecular weight of 263.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 89411113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).