2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one

C21H28N2O5 — CID 174873775

IUPAC2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
SMILESCN(C)c1ccc(C(C(=O)C(c2ccc(N(C)C)cc2)C(O)O)C(O)O)cc1
InChIInChI=1S/C21H28N2O5/c1-22(2)15-9-5-13(6-10-15)17(20(25)26)19(24)18(21(27)28)14-7-11-16(12-8-14)23(3)4/h5-12,17-18,20-21,25-28H,1-4H3
InChIKeyAHKQGWZBJZXRFS-UHFFFAOYSA-N
MW388.46 g/mol
LogP0.88
Rot. Bonds8

About 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one

2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one (PubChem CID 174873775) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
PubChem CID174873775
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
SMILESCN(C)c1ccc(C(C(=O)C(c2ccc(N(C)C)cc2)C(O)O)C(O)O)cc1
InChIInChI=1S/C21H28N2O5/c1-22(2)15-9-5-13(6-10-15)17(20(25)26)19(24)18(21(27)28)14-7-11-16(12-8-14)23(3)4/h5-12,17-18,20-21,25-28H,1-4H3
InChIKeyAHKQGWZBJZXRFS-UHFFFAOYSA-N
XLogP0.88
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid
CID 19356884
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
CID 12656517
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775
(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxy-1-thiophen-2-ylethanone
CID 672167
2-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one;hydrochloride
CID 172756921
(1S)-1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
CID 11413331

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one?
The IUPAC name of 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one (CID 174873775) is 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one.
What is the SMILES notation for 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one?
The canonical SMILES for 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one is CN(C)c1ccc(C(C(=O)C(c2ccc(N(C)C)cc2)C(O)O)C(O)O)cc1.
What is the InChIKey of 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one?
The InChIKey is AHKQGWZBJZXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-22(2)15-9-5-13(6-10-15)17(20(25)26)19(24)18(21(27)28)14-7-11-16(12-8-14)23(3)4/h5-12,17-18,20-21,25-28H,1-4H3.
What are the key properties of 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one?
2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one has a molecular weight of 388.46 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one is sourced from PubChem (CID 174873775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).