1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one

C14H19NO4 — CID 112510928

IUPAC1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
SMILESCOc1ccc(C(O)CCC(=O)N2CC2)cc1OC
InChIInChI=1S/C14H19NO4/c1-18-12-5-3-10(9-13(12)19-2)11(16)4-6-14(17)15-7-8-15/h3,5,9,11,16H,4,6-8H2,1-2H3
InChIKeyHLNWQMHELIGZSP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.36
Rot. Bonds6

About 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one

1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one (PubChem CID 112510928) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
PubChem CID112510928
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
SMILESCOc1ccc(C(O)CCC(=O)N2CC2)cc1OC
InChIInChI=1S/C14H19NO4/c1-18-12-5-3-10(9-13(12)19-2)11(16)4-6-14(17)15-7-8-15/h3,5,9,11,16H,4,6-8H2,1-2H3
InChIKeyHLNWQMHELIGZSP-UHFFFAOYSA-N
XLogP1.36
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one
CID 112510367
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
1-(aziridin-1-yl)-5-hydroxy-5-(2-methoxy-5-methylphenyl)pentan-1-one
CID 112510811
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
1-[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]piperidine-4-carboxamide
CID 84550395
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one (CID 112510928) is 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one is COc1ccc(C(O)CCC(=O)N2CC2)cc1OC.
What is the InChIKey of 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The InChIKey is HLNWQMHELIGZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-12-5-3-10(9-13(12)19-2)11(16)4-6-14(17)15-7-8-15/h3,5,9,11,16H,4,6-8H2,1-2H3.
What are the key properties of 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one has a molecular weight of 265.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 112510928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).