4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

C21H23NO3 — CID 70017513

IUPAC4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-5-25-20-13-6-15(2)14-18(20)11-12-19(23)16-7-9-17(10-8-16)21(24)22(3)4/h6-14H,5H2,1-4H3
InChIKeyCDPJPFDCNAYEKR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.99
Rot. Bonds6

About 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (PubChem CID 70017513) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
PubChem CID70017513
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-5-25-20-13-6-15(2)14-18(20)11-12-19(23)16-7-9-17(10-8-16)21(24)22(3)4/h6-14H,5H2,1-4H3
InChIKeyCDPJPFDCNAYEKR-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.99
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

4-[3-(2-ethoxy-5-propan-2-ylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 67794540
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178113
4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 70015975
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (CID 70017513) is 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is CCOc1ccc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The InChIKey is CDPJPFDCNAYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-5-25-20-13-6-15(2)14-18(20)11-12-19(23)16-7-9-17(10-8-16)21(24)22(3)4/h6-14H,5H2,1-4H3.
What are the key properties of 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide has a molecular weight of 337.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).