2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one

C25H33N3O2 — CID 135214322

IUPAC2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one
SMILESCN(CC(Cc1ccccc1)N(C)C)C1=C(N(C)CCc2ccccc2)C(O)C1=O
InChIInChI=1S/C25H33N3O2/c1-26(2)21(17-20-13-9-6-10-14-20)18-28(4)23-22(24(29)25(23)30)27(3)16-15-19-11-7-5-8-12-19/h5-14,21,24,29H,15-18H2,1-4H3
InChIKeyWXXOMUDLKQDAKD-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.42
Rot. Bonds10

About 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one

2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one (PubChem CID 135214322) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one
PubChem CID135214322
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one
SMILESCN(CC(Cc1ccccc1)N(C)C)C1=C(N(C)CCc2ccccc2)C(O)C1=O
InChIInChI=1S/C25H33N3O2/c1-26(2)21(17-20-13-9-6-10-14-20)18-28(4)23-22(24(29)25(23)30)27(3)16-15-19-11-7-5-8-12-19/h5-14,21,24,29H,15-18H2,1-4H3
InChIKeyWXXOMUDLKQDAKD-UHFFFAOYSA-N
XLogP2.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one with MolForge

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Related Compounds

3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 146513096
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
2-N-methyl-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
CID 65483135
(1S)-1-[2-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65486288
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-methoxyphenyl)propanamide
CID 51186444
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
2-[(1R)-1-aminoethyl]-N-methyl-N-(2-phenylethyl)aniline
CID 79009081
N-[2-(dimethylamino)-3-phenylpropyl]-2-oxo-1H-pyridine-3-carboxamide
CID 51186413
1-methyl-1-(2-phenylethyl)-2-[(2R)-1-phenylpropan-2-yl]hydrazine
CID 91204364
fluoromethane;methyl(2-phenylethyl)sulfamic acid
CID 154691947
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one?
The IUPAC name of 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one (CID 135214322) is 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one?
The canonical SMILES for 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one is CN(CC(Cc1ccccc1)N(C)C)C1=C(N(C)CCc2ccccc2)C(O)C1=O.
What is the InChIKey of 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one?
The InChIKey is WXXOMUDLKQDAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-26(2)21(17-20-13-9-6-10-14-20)18-28(4)23-22(24(29)25(23)30)27(3)16-15-19-11-7-5-8-12-19/h5-14,21,24,29H,15-18H2,1-4H3.
What are the key properties of 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one?
2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one has a molecular weight of 407.56 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one is sourced from PubChem (CID 135214322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).