3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

C23H25NO4 — CID 22551524

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)cc1OC
InChIInChI=1S/C23H25NO4/c1-14(2)16-6-8-17(9-7-16)20-21(23(26)22(20)25)24-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14,24H,11-12H2,1-4H3
InChIKeyKISJCZBFMDVEOD-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.74
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22551524) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22551524
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)cc1OC
InChIInChI=1S/C23H25NO4/c1-14(2)16-6-8-17(9-7-16)20-21(23(26)22(20)25)24-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14,24H,11-12H2,1-4H3
InChIKeyKISJCZBFMDVEOD-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 78793009
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 46337598
3-(2,4-dimethoxyanilino)-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551522
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2218053
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 68682913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
6-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
CID 6412777
2-(2-bromo-4-propan-2-ylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1312635
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 2899601
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (CID 22551524) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(CCNc2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is KISJCZBFMDVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-14(2)16-6-8-17(9-7-16)20-21(23(26)22(20)25)24-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14,24H,11-12H2,1-4H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 379.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22551524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).