4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

C21H23NO3 — CID 70015975

IUPAC4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCOc1c(C)cc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-14-12-15(2)20(25-5)18(13-14)10-11-19(23)16-6-8-17(9-7-16)21(24)22(3)4/h6-13H,1-5H3
InChIKeyXWKSDCQULMHWRU-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.91
Rot. Bonds5

About 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (PubChem CID 70015975) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
PubChem CID70015975
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCOc1c(C)cc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H23NO3/c1-14-12-15(2)20(25-5)18(13-14)10-11-19(23)16-6-8-17(9-7-16)21(24)22(3)4/h6-13H,1-5H3
InChIKeyXWKSDCQULMHWRU-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.91
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-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 70017513
N,N-dimethyl-4-[3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]benzamide
CID 67793429
4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178099
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418
4-[3-(2-ethoxy-5-propan-2-ylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 67794540
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 137379036
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
4-formyl-N,N,3-trimethylbenzamide
CID 131310713
(E)-3-(4-hydroxy-2-methoxy-3,5-dipropylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178979

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (CID 70015975) is 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is COc1c(C)cc(C)cc1C=CC(=O)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The InChIKey is XWKSDCQULMHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-12-15(2)20(25-5)18(13-14)10-11-19(23)16-6-8-17(9-7-16)21(24)22(3)4/h6-13H,1-5H3.
What are the key properties of 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide has a molecular weight of 337.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70015975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).