3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione

C27H26N2O2 — CID 129037863

IUPAC3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2cccc(CC(NC(C)c3ccccc3)c3ccccc3)c2)c(=O)c1=O
InChIInChI=1S/C27H26N2O2/c1-18-25(27(31)26(18)30)29-23-15-9-10-20(16-23)17-24(22-13-7-4-8-14-22)28-19(2)21-11-5-3-6-12-21/h3-16,19,24,28-29H,17H2,1-2H3
InChIKeyYAFLCIHLHNSBPH-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.97
Rot. Bonds8

About 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione

3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 129037863) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID129037863
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2cccc(CC(NC(C)c3ccccc3)c3ccccc3)c2)c(=O)c1=O
InChIInChI=1S/C27H26N2O2/c1-18-25(27(31)26(18)30)29-23-15-9-10-20(16-23)17-24(22-13-7-4-8-14-22)28-19(2)21-11-5-3-6-12-21/h3-16,19,24,28-29H,17H2,1-2H3
InChIKeyYAFLCIHLHNSBPH-UHFFFAOYSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione
CID 18334132
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
N-(1,2-diphenylethyl)-2,6-dimethylaniline
CID 15529270
2-methyl-3-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]propanoic acid
CID 68837599
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399
3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide
CID 175237547
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione (CID 129037863) is 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione is Cc1c(Nc2cccc(CC(NC(C)c3ccccc3)c3ccccc3)c2)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is YAFLCIHLHNSBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-18-25(27(31)26(18)30)29-23-15-9-10-20(16-23)17-24(22-13-7-4-8-14-22)28-19(2)21-11-5-3-6-12-21/h3-16,19,24,28-29H,17H2,1-2H3.
What are the key properties of 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 410.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129037863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).