3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione

C25H22FN3O3 — CID 18334222

IUPAC3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(NCc2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C25H22FN3O3/c1-32-20-10-8-16(9-11-20)22(28-14-15-4-2-6-18(26)12-15)17-5-3-7-19(13-17)29-23-21(27)24(30)25(23)31/h2-13,22,28-29H,14,27H2,1H3
InChIKeyWHTXWEQNQMNHIE-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.64
Rot. Bonds8

About 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 18334222) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID18334222
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(C(NCc2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1
InChIInChI=1S/C25H22FN3O3/c1-32-20-10-8-16(9-11-20)22(28-14-15-4-2-6-18(26)12-15)17-5-3-7-19(13-17)29-23-21(27)24(30)25(23)31/h2-13,22,28-29H,14,27H2,1H3
InChIKeyWHTXWEQNQMNHIE-UHFFFAOYSA-N
XLogP3.64
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione (CID 18334222) is 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione is COc1ccc(C(NCc2cccc(F)c2)c2cccc(Nc3c(N)c(=O)c3=O)c2)cc1.
What is the InChIKey of 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is WHTXWEQNQMNHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-32-20-10-8-16(9-11-20)22(28-14-15-4-2-6-18(26)12-15)17-5-3-7-19(13-17)29-23-21(27)24(30)25(23)31/h2-13,22,28-29H,14,27H2,1H3.
What are the key properties of 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 431.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[[(3-fluorophenyl)methylamino]-(4-methoxyphenyl)methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).