3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

C24H29N3O3 — CID 146513096

IUPAC3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C[C@@H](Cc1ccc(O)cc1)N(C)C)c1c(NCCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C24H29N3O3/c1-26(2)19(15-18-9-11-20(28)12-10-18)16-27(3)22-21(23(29)24(22)30)25-14-13-17-7-5-4-6-8-17/h4-12,19,25,28H,13-16H2,1-3H3/t19-/m1/s1
InChIKeyJAIXUXHZJRTKQT-LJQANCHMSA-N
MW407.51 g/mol
LogP2.25
Rot. Bonds10

About 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 146513096) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID146513096
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C[C@@H](Cc1ccc(O)cc1)N(C)C)c1c(NCCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C24H29N3O3/c1-26(2)19(15-18-9-11-20(28)12-10-18)16-27(3)22-21(23(29)24(22)30)25-14-13-17-7-5-4-6-8-17/h4-12,19,25,28H,13-16H2,1-3H3/t19-/m1/s1
InChIKeyJAIXUXHZJRTKQT-LJQANCHMSA-N
XLogP2.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
2-[[2-(dimethylamino)-3-phenylpropyl]-methylamino]-4-hydroxy-3-[methyl(2-phenylethyl)amino]cyclobut-2-en-1-one
CID 135214322
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 135214120
4-(4-methyl-5-phenylpentyl)phenol
CID 158681288
3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 51052780
1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135213883
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
CID 162745291
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 167613100
N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-2-amine
CID 69032943
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (CID 146513096) is 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is CN(C[C@@H](Cc1ccc(O)cc1)N(C)C)c1c(NCCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JAIXUXHZJRTKQT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-26(2)19(15-18-9-11-20(28)12-10-18)16-27(3)22-21(23(29)24(22)30)25-14-13-17-7-5-4-6-8-17/h4-12,19,25,28H,13-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 407.51 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146513096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).