3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione

C18H25N3O3 — CID 51052780

IUPAC3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C18H25N3O3/c1-21(2)10-6-9-19-15-16(18(24)17(15)23)20-14(12-22)11-13-7-4-3-5-8-13/h3-5,7-8,14,19-20,22H,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYIMWSJOSUWLYLE-CQSZACIVSA-N
MW331.42 g/mol
LogP0.66
Rot. Bonds10

About 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 51052780) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID51052780
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C18H25N3O3/c1-21(2)10-6-9-19-15-16(18(24)17(15)23)20-14(12-22)11-13-7-4-3-5-8-13/h3-5,7-8,14,19-20,22H,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYIMWSJOSUWLYLE-CQSZACIVSA-N
XLogP0.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 51052780) is 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is CN(C)CCCNc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is YIMWSJOSUWLYLE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-21(2)10-6-9-19-15-16(18(24)17(15)23)20-14(12-22)11-13-7-4-3-5-8-13/h3-5,7-8,14,19-20,22H,6,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 331.42 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51052780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).