N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide

C17H25NO3 — CID 103843312

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCC(CC)(CC)CO)cc1
InChIInChI=1S/C17H25NO3/c1-4-11-21-15-9-7-14(8-10-15)16(20)18-12-17(5-2,6-3)13-19/h4,7-10,19H,1,5-6,11-13H2,2-3H3,(H,18,20)
InChIKeyQJXYKXVILHIOKW-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.78
Rot. Bonds9

About N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide (PubChem CID 103843312) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide
PubChem CID103843312
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCC(CC)(CC)CO)cc1
InChIInChI=1S/C17H25NO3/c1-4-11-21-15-9-7-14(8-10-15)16(20)18-12-17(5-2,6-3)13-19/h4,7-10,19H,1,5-6,11-13H2,2-3H3,(H,18,20)
InChIKeyQJXYKXVILHIOKW-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 81367554
N-[(2S)-2-hydroxypropyl]-4-prop-2-enoxybenzamide
CID 83030992
N-ethoxy-4-prop-2-enoxybenzamide
CID 60735511
N-[2-ethyl-2-(hydroxymethyl)butyl]naphthalene-2-carboxamide
CID 103843738
4-butyl-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106251909
N-(3-hydroxy-4-methylpentyl)-4-prop-2-enoxybenzamide
CID 111461166
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
N-[(E)-pent-3-enyl]-4-prop-2-enoxybenzamide
CID 115627677
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441
N-[2-(aminomethyl)-2-ethylbutyl]-4-methoxybenzamide
CID 106250544
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide (CID 103843312) is N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCC(CC)(CC)CO)cc1.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide?
The InChIKey is QJXYKXVILHIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-11-21-15-9-7-14(8-10-15)16(20)18-12-17(5-2,6-3)13-19/h4,7-10,19H,1,5-6,11-13H2,2-3H3,(H,18,20).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide has a molecular weight of 291.39 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 103843312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).