3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione

C25H31N3O3 — CID 135213784

IUPAC3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(CCc1ccccc1)c1c(N(C)C[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C25H31N3O3/c1-26(2)20(16-19-10-12-21(29)13-11-19)17-28(4)23-22(24(30)25(23)31)27(3)15-14-18-8-6-5-7-9-18/h5-13,20,29H,14-17H2,1-4H3/t20-/m0/s1
InChIKeyGGCDQBKUFQQERH-FQEVSTJZSA-N
MW421.54 g/mol
LogP2.28
Rot. Bonds10

About 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 135213784) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID135213784
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(CCc1ccccc1)c1c(N(C)C[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C25H31N3O3/c1-26(2)20(16-19-10-12-21(29)13-11-19)17-28(4)23-22(24(30)25(23)31)27(3)15-14-18-8-6-5-7-9-18/h5-13,20,29H,14-17H2,1-4H3/t20-/m0/s1
InChIKeyGGCDQBKUFQQERH-FQEVSTJZSA-N
XLogP2.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione (CID 135213784) is 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione is CN(CCc1ccccc1)c1c(N(C)C[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O.
What is the InChIKey of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is GGCDQBKUFQQERH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-26(2)20(16-19-10-12-21(29)13-11-19)17-28(4)23-22(24(30)25(23)31)27(3)15-14-18-8-6-5-7-9-18/h5-13,20,29H,14-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 421.54 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-[methyl(2-phenylethyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135213784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).