5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H27NO4 — CID 168598020

IUPAC5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(CC)Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H27NO4/c1-5-7-12-21(6-2)14-16-10-8-15(9-11-16)13-17-18(22)24-20(3,4)25-19(17)23/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyRCIIZFIGZAAAJZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.53
Rot. Bonds7

About 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598020) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598020
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(CC)Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H27NO4/c1-5-7-12-21(6-2)14-16-10-8-15(9-11-16)13-17-18(22)24-20(3,4)25-19(17)23/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyRCIIZFIGZAAAJZ-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598029
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598014
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
N-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylideneamino]aniline
CID 169382063
5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598113
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598020) is 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCN(CC)Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RCIIZFIGZAAAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-7-12-21(6-2)14-16-10-8-15(9-11-16)13-17-18(22)24-20(3,4)25-19(17)23/h8-11,13H,5-7,12,14H2,1-4H3.
What are the key properties of 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 345.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).