2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one

C24H31NO6 — CID 173218308

IUPAC2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2OC)C(C)C)cc1N
InChIInChI=1S/C24H31NO6/c1-8-31-19-10-9-15(12-18(19)25)11-16(14(2)3)21(26)17-13-20(27-4)23(29-6)24(30-7)22(17)28-5/h9-14H,8,25H2,1-7H3
InChIKeyRSYRUJKXZGINEY-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.62
Rot. Bonds10

About 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one

2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one (PubChem CID 173218308) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one
PubChem CID173218308
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2OC)C(C)C)cc1N
InChIInChI=1S/C24H31NO6/c1-8-31-19-10-9-15(12-18(19)25)11-16(14(2)3)21(26)17-13-20(27-4)23(29-6)24(30-7)22(17)28-5/h9-14H,8,25H2,1-7H3
InChIKeyRSYRUJKXZGINEY-UHFFFAOYSA-N
XLogP4.62
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208856
2-ethoxy-4-[(2E)-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butyl]aniline
CID 150311284
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335808
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutanal
CID 79335307
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 90906099
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339699
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one?
The IUPAC name of 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one (CID 173218308) is 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one?
The canonical SMILES for 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one is CCOc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2OC)C(C)C)cc1N.
What is the InChIKey of 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one?
The InChIKey is RSYRUJKXZGINEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-8-31-19-10-9-15(12-18(19)25)11-16(14(2)3)21(26)17-13-20(27-4)23(29-6)24(30-7)22(17)28-5/h9-14H,8,25H2,1-7H3.
What are the key properties of 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one?
2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one has a molecular weight of 429.51 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one is sourced from PubChem (CID 173218308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).