3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

C31H34N2O5 — CID 139920431

IUPAC3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(N(CC(C)c2ccccc2)c2cccc(Nc3c(OC(C)(C)C)c(=O)c3=O)c2)cc1OC
InChIInChI=1S/C31H34N2O5/c1-20(21-11-8-7-9-12-21)19-33(24-15-16-25(36-5)26(18-24)37-6)23-14-10-13-22(17-23)32-27-28(34)29(35)30(27)38-31(2,3)4/h7-18,20,32H,19H2,1-6H3
InChIKeyDYYRFKYZIRYZLQ-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.16
Rot. Bonds10

About 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione

3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (PubChem CID 139920431) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
PubChem CID139920431
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(N(CC(C)c2ccccc2)c2cccc(Nc3c(OC(C)(C)C)c(=O)c3=O)c2)cc1OC
InChIInChI=1S/C31H34N2O5/c1-20(21-11-8-7-9-12-21)19-33(24-15-16-25(36-5)26(18-24)37-6)23-14-10-13-22(17-23)32-27-28(34)29(35)30(27)38-31(2,3)4/h7-18,20,32H,19H2,1-6H3
InChIKeyDYYRFKYZIRYZLQ-UHFFFAOYSA-N
XLogP6.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione (CID 139920431) is 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is COc1ccc(N(CC(C)c2ccccc2)c2cccc(Nc3c(OC(C)(C)C)c(=O)c3=O)c2)cc1OC.
What is the InChIKey of 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
The InChIKey is DYYRFKYZIRYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-20(21-11-8-7-9-12-21)19-33(24-15-16-25(36-5)26(18-24)37-6)23-14-10-13-22(17-23)32-27-28(34)29(35)30(27)38-31(2,3)4/h7-18,20,32H,19H2,1-6H3.
What are the key properties of 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione?
3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione has a molecular weight of 514.62 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,4-dimethoxy-N-(2-phenylpropyl)anilino]anilino]-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139920431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).