1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one

C25H33NO2 — CID 23853063

IUPAC1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one
SMILESCCC(=O)CN(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1
InChIInChI=1S/C25H33NO2/c1-4-23(27)19-26(22-13-9-6-10-14-22)17-15-25(21-11-7-5-8-12-21)16-18-28-24(2,3)20-25/h5-14H,4,15-20H2,1-3H3
InChIKeyYGEPXGLAHHNSMN-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.39
Rot. Bonds8

About 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one

1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one (PubChem CID 23853063) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one.

Molecular Properties

Compound Name1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one
PubChem CID23853063
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one
SMILESCCC(=O)CN(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1
InChIInChI=1S/C25H33NO2/c1-4-23(27)19-26(22-13-9-6-10-14-22)17-15-25(21-11-7-5-8-12-21)16-18-28-24(2,3)20-25/h5-14H,4,15-20H2,1-3H3
InChIKeyYGEPXGLAHHNSMN-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one?
The IUPAC name of 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one (CID 23853063) is 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one.
What is the SMILES notation for 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one?
The canonical SMILES for 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one is CCC(=O)CN(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1.
What is the InChIKey of 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one?
The InChIKey is YGEPXGLAHHNSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-4-23(27)19-26(22-13-9-6-10-14-22)17-15-25(21-11-7-5-8-12-21)16-18-28-24(2,3)20-25/h5-14H,4,15-20H2,1-3H3.
What are the key properties of 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one?
1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one has a molecular weight of 379.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]anilino]butan-2-one is sourced from PubChem (CID 23853063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).