2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide

C23H28N2O3 — CID 8684769

IUPAC2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-5-25(6-2)23(27)17-28-21-14-10-19(11-15-21)22(26)16-9-18-7-12-20(13-8-18)24(3)4/h7-16H,5-6,17H2,1-4H3/b16-9+
InChIKeyAPANRSACRBZQNY-CXUHLZMHSA-N
MW380.49 g/mol
LogP3.90
Rot. Bonds9

About 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide

2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide (PubChem CID 8684769) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
PubChem CID8684769
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-5-25(6-2)23(27)17-28-21-14-10-19(11-15-21)22(26)16-9-18-7-12-20(13-8-18)24(3)4/h7-16H,5-6,17H2,1-4H3/b16-9+
InChIKeyAPANRSACRBZQNY-CXUHLZMHSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
(E)-1-[4-(2-aminoethoxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102366350
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide (CID 8684769) is 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
The InChIKey is APANRSACRBZQNY-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-25(6-2)23(27)17-28-21-14-10-19(11-15-21)22(26)16-9-18-7-12-20(13-8-18)24(3)4/h7-16H,5-6,17H2,1-4H3/b16-9+.
What are the key properties of 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide?
2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide has a molecular weight of 380.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 8684769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).