3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione

C27H31N3O2 — CID 135214144

IUPAC3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](CC1=CCc2ccccc21)Nc1c(NC[C@H](Cc2ccccc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C27H31N3O2/c1-18(15-21-14-13-20-11-7-8-12-23(20)21)29-25-24(26(31)27(25)32)28-17-22(30(2)3)16-19-9-5-4-6-10-19/h4-12,14,18,22,28-29H,13,15-17H2,1-3H3/t18-,22+/m1/s1
InChIKeyPSYXPWPQPYSYFE-GCJKJVERSA-N
MW429.56 g/mol
LogP3.70
Rot. Bonds10

About 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 135214144) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID135214144
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](CC1=CCc2ccccc21)Nc1c(NC[C@H](Cc2ccccc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C27H31N3O2/c1-18(15-21-14-13-20-11-7-8-12-23(20)21)29-25-24(26(31)27(25)32)28-17-22(30(2)3)16-19-9-5-4-6-10-19/h4-12,14,18,22,28-29H,13,15-17H2,1-3H3/t18-,22+/m1/s1
InChIKeyPSYXPWPQPYSYFE-GCJKJVERSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[[(2S)-2-benzylbutyl]amino]-4-[[(2S)-1-(3H-inden-1-yl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione;N-methylmethanamine;molecular hydrogen
CID 142400555
acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene
CID 157089800
3-(2,2-dimethylpropyl)-1H-indene;methane;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 158188320
1-(3H-inden-1-yl)-N,N-dimethylmethanamine
CID 20658444
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-benzyl-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 146512786
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
CID 67826530
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 135214144) is 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@H](CC1=CCc2ccccc21)Nc1c(NC[C@H](Cc2ccccc2)N(C)C)c(=O)c1=O.
What is the InChIKey of 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PSYXPWPQPYSYFE-GCJKJVERSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-18(15-21-14-13-20-11-7-8-12-23(20)21)29-25-24(26(31)27(25)32)28-17-22(30(2)3)16-19-9-5-4-6-10-19/h4-12,14,18,22,28-29H,13,15-17H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 429.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).