(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one

C15H21NO3 — CID 2188681

IUPAC(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
SMILESCOc1ccc(OC)c(N/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-15(2,3)14(17)8-9-16-12-10-11(18-4)6-7-13(12)19-5/h6-10,16H,1-5H3/b9-8+
InChIKeyIUZNOJCQTZEWSH-CMDGGOBGSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds5

About (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 2188681) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
PubChem CID2188681
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
SMILESCOc1ccc(OC)c(N/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-15(2,3)14(17)8-9-16-12-10-11(18-4)6-7-13(12)19-5/h6-10,16H,1-5H3/b9-8+
InChIKeyIUZNOJCQTZEWSH-CMDGGOBGSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
CID 139030217
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
CID 70039083
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
CID 46858448
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one (CID 2188681) is (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one is COc1ccc(OC)c(N/C=C/C(=O)C(C)(C)C)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one?
The InChIKey is IUZNOJCQTZEWSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)14(17)8-9-16-12-10-11(18-4)6-7-13(12)19-5/h6-10,16H,1-5H3/b9-8+.
What are the key properties of (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one?
(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 263.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 2188681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).