(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one

C15H21NO2 — CID 1487401

IUPAC(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one
SMILESCc1cccc(C)c1O[C@H](C)C(=O)/C=C/N(C)C
InChIInChI=1S/C15H21NO2/c1-11-7-6-8-12(2)15(11)18-13(3)14(17)9-10-16(4)5/h6-10,13H,1-5H3/b10-9+/t13-/m1/s1
InChIKeyNCTUISPZBHYEMV-WTNCMQEWSA-N
MW247.34 g/mol
LogP2.72
Rot. Bonds5

About (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one

(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one (PubChem CID 1487401) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one
PubChem CID1487401
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one
SMILESCc1cccc(C)c1O[C@H](C)C(=O)/C=C/N(C)C
InChIInChI=1S/C15H21NO2/c1-11-7-6-8-12(2)15(11)18-13(3)14(17)9-10-16(4)5/h6-10,13H,1-5H3/b10-9+/t13-/m1/s1
InChIKeyNCTUISPZBHYEMV-WTNCMQEWSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.72
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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Related Compounds

(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 6157571
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 1489413
3-[2-(2,6-dimethylphenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231878
(2S)-N-(3-chloro-4-methylphenyl)-2-(2,6-dimethylphenoxy)propanamide
CID 9297447
N'-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-2-methylbenzohydrazide
CID 9297840
2-(2-formyl-6-methylphenoxy)-N-propan-2-ylpropanamide
CID 112611177
2-(2,6-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 46761712
(2S)-N-(3,5-dichlorophenyl)-2-(2,6-dimethylphenoxy)propanamide
CID 9297257
(2S)-N-(2-chlorophenyl)-2-(2,6-dimethylphenoxy)propanamide
CID 9297165
2-(2,6-dimethylphenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 4958565
N-carbamoyl-2-[2-(hydroxymethyl)-6-methylphenoxy]propanamide
CID 112612470

Frequently Asked Questions

What is the IUPAC name of (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one?
The IUPAC name of (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one (CID 1487401) is (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one.
What is the SMILES notation for (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one?
The canonical SMILES for (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one is Cc1cccc(C)c1O[C@H](C)C(=O)/C=C/N(C)C.
What is the InChIKey of (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one?
The InChIKey is NCTUISPZBHYEMV-WTNCMQEWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-7-6-8-12(2)15(11)18-13(3)14(17)9-10-16(4)5/h6-10,13H,1-5H3/b10-9+/t13-/m1/s1.
What are the key properties of (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one?
(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one has a molecular weight of 247.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one is sourced from PubChem (CID 1487401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).