5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one

C18H25NO2 — CID 2885930

IUPAC5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-13(2)8-9-19-16-10-15(11-17(20)12-16)14-4-6-18(21-3)7-5-14/h4-7,12-13,15,19H,8-11H2,1-3H3
InChIKeyKFTCVHYTQYIZQI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.66
Rot. Bonds6

About 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one

5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one (PubChem CID 2885930) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one
PubChem CID2885930
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-13(2)8-9-19-16-10-15(11-17(20)12-16)14-4-6-18(21-3)7-5-14/h4-7,12-13,15,19H,8-11H2,1-3H3
InChIKeyKFTCVHYTQYIZQI-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one (CID 2885930) is 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one?
The InChIKey is KFTCVHYTQYIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)8-9-19-16-10-15(11-17(20)12-16)14-4-6-18(21-3)7-5-14/h4-7,12-13,15,19H,8-11H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one?
5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(3-methylbutylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2885930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).