N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

C17H21N3O2 — CID 46990694

IUPACN-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESC=C(C)COc1cccc(C(=O)N(C)CCc2cn[nH]c2)c1
InChIInChI=1S/C17H21N3O2/c1-13(2)12-22-16-6-4-5-15(9-16)17(21)20(3)8-7-14-10-18-19-11-14/h4-6,9-11H,1,7-8,12H2,2-3H3,(H,18,19)
InChIKeyAMUMKRBIDOEMRM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.68
Rot. Bonds7

About N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 46990694) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID46990694
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESC=C(C)COc1cccc(C(=O)N(C)CCc2cn[nH]c2)c1
InChIInChI=1S/C17H21N3O2/c1-13(2)12-22-16-6-4-5-15(9-16)17(21)20(3)8-7-14-10-18-19-11-14/h4-6,9-11H,1,7-8,12H2,2-3H3,(H,18,19)
InChIKeyAMUMKRBIDOEMRM-UHFFFAOYSA-N
XLogP2.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide (CID 46990694) is N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide is C=C(C)COc1cccc(C(=O)N(C)CCc2cn[nH]c2)c1.
What is the InChIKey of N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is AMUMKRBIDOEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(2)12-22-16-6-4-5-15(9-16)17(21)20(3)8-7-14-10-18-19-11-14/h4-6,9-11H,1,7-8,12H2,2-3H3,(H,18,19).
What are the key properties of N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide?
N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 299.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylprop-2-enoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 46990694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).