3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

C18H24N2O5 — CID 23051910

IUPAC3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCOC(OCC)c1cccc(OCCCNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-3-23-18(24-4-2)12-7-5-8-13(11-12)25-10-6-9-20-15-14(19)16(21)17(15)22/h5,7-8,11,18,20H,3-4,6,9-10,19H2,1-2H3
InChIKeySYQHYLWATGNIID-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.82
Rot. Bonds11

About 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 23051910) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID23051910
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESCCOC(OCC)c1cccc(OCCCNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-3-23-18(24-4-2)12-7-5-8-13(11-12)25-10-6-9-20-15-14(19)16(21)17(15)22/h5,7-8,11,18,20H,3-4,6,9-10,19H2,1-2H3
InChIKeySYQHYLWATGNIID-UHFFFAOYSA-N
XLogP1.82
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 23051910) is 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is CCOC(OCC)c1cccc(OCCCNc2c(N)c(=O)c2=O)c1.
What is the InChIKey of 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SYQHYLWATGNIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-23-18(24-4-2)12-7-5-8-13(11-12)25-10-6-9-20-15-14(19)16(21)17(15)22/h5,7-8,11,18,20H,3-4,6,9-10,19H2,1-2H3.
What are the key properties of 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 348.40 g/mol, XLogP of 1.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[3-(diethoxymethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23051910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).