diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate

C18H25NO6 — CID 58701410

IUPACdiethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
SMILESCCOOC(=O)C(=Cc1ccc(N(CC)CC)cc1)C(=O)OOCC
InChIInChI=1S/C18H25NO6/c1-5-19(6-2)15-11-9-14(10-12-15)13-16(17(20)24-22-7-3)18(21)25-23-8-4/h9-13H,5-8H2,1-4H3
InChIKeyXFCQSDCQNFRMNE-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.91
Rot. Bonds10

About diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate

diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate (PubChem CID 58701410) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate.

Molecular Properties

Compound Namediethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
PubChem CID58701410
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namediethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
SMILESCCOOC(=O)C(=Cc1ccc(N(CC)CC)cc1)C(=O)OOCC
InChIInChI=1S/C18H25NO6/c1-5-19(6-2)15-11-9-14(10-12-15)13-16(17(20)24-22-7-3)18(21)25-23-8-4/h9-13H,5-8H2,1-4H3
InChIKeyXFCQSDCQNFRMNE-UHFFFAOYSA-N
XLogP2.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
ethyl (Z)-3-[4-(diethylamino)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 18528134
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
CID 2375722
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate?
The IUPAC name of diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate (CID 58701410) is diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate.
What is the SMILES notation for diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate?
The canonical SMILES for diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate is CCOOC(=O)C(=Cc1ccc(N(CC)CC)cc1)C(=O)OOCC.
What is the InChIKey of diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate?
The InChIKey is XFCQSDCQNFRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-5-19(6-2)15-11-9-14(10-12-15)13-16(17(20)24-22-7-3)18(21)25-23-8-4/h9-13H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate?
diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate has a molecular weight of 351.40 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate is sourced from PubChem (CID 58701410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).