N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide

C14H18N2O2 — CID 91422730

IUPACN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(C)=O)c1cccc(C(=O)C=CN(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-11(17)16(4)13-7-5-6-12(10-13)14(18)8-9-15(2)3/h5-10H,1-4H3/i4D3
InChIKeyCWHTXVLCGAQQRA-GKOSEXJESA-N
MW249.33 g/mol
LogP1.93
Rot. Bonds5

About N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide

N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide (PubChem CID 91422730) has the molecular formula C14H18N2O2 and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
PubChem CID91422730
Molecular FormulaC14H18N2O2
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC NameN-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(C)=O)c1cccc(C(=O)C=CN(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-11(17)16(4)13-7-5-6-12(10-13)14(18)8-9-15(2)3/h5-10H,1-4H3/i4D3
InChIKeyCWHTXVLCGAQQRA-GKOSEXJESA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide?
The IUPAC name of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide (CID 91422730) is N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide?
The canonical SMILES for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide is [2H]C([2H])([2H])N(C(C)=O)c1cccc(C(=O)C=CN(C)C)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide?
The InChIKey is CWHTXVLCGAQQRA-GKOSEXJESA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(17)16(4)13-7-5-6-12(10-13)14(18)8-9-15(2)3/h5-10H,1-4H3/i4D3.
What are the key properties of N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide?
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide has a molecular weight of 249.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide is sourced from PubChem (CID 91422730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).