1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one

C14H19NO3 — CID 112510367

IUPAC1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one
SMILESCCOc1ccc(C(O)CCC(=O)N2CC2)cc1
InChIInChI=1S/C14H19NO3/c1-2-18-12-5-3-11(4-6-12)13(16)7-8-14(17)15-9-10-15/h3-6,13,16H,2,7-10H2,1H3
InChIKeyFFDIHCDNTYHEPB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.74
Rot. Bonds6

About 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one

1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one (PubChem CID 112510367) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one
PubChem CID112510367
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one
SMILESCCOc1ccc(C(O)CCC(=O)N2CC2)cc1
InChIInChI=1S/C14H19NO3/c1-2-18-12-5-3-11(4-6-12)13(16)7-8-14(17)15-9-10-15/h3-6,13,16H,2,7-10H2,1H3
InChIKeyFFDIHCDNTYHEPB-UHFFFAOYSA-N
XLogP1.74
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
CID 112510928
1-(4-ethoxyphenyl)-4,4,4-trifluorobutan-1-ol
CID 64567192
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-ol
CID 112509819
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-(4-ethoxyphenyl)pent-4-en-1-ol
CID 115804789
1-(4-ethoxyphenyl)-4-methylsulfanylbutan-1-ol
CID 103089990
4-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]pentan-1-one
CID 120559552

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one (CID 112510367) is 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one is CCOc1ccc(C(O)CCC(=O)N2CC2)cc1.
What is the InChIKey of 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one?
The InChIKey is FFDIHCDNTYHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-12-5-3-11(4-6-12)13(16)7-8-14(17)15-9-10-15/h3-6,13,16H,2,7-10H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one?
1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one has a molecular weight of 249.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4-(4-ethoxyphenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 112510367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).