(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one

C17H22Br2N2O2 — CID 137282738

IUPAC(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one
SMILESCC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)N1CCCCC1
InChIInChI=1S/C17H22Br2N2O2/c1-11(2)15(17(23)21-6-4-3-5-7-21)20-10-12-8-13(18)9-14(19)16(12)22/h8-11,15,22H,3-7H2,1-2H3/b20-10+/t15-/m0/s1
InChIKeyNNDJYRGVXJNWAB-VYXQJKENSA-N
MW446.18 g/mol
LogP4.37
Rot. Bonds4

About (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one

(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one (PubChem CID 137282738) has the molecular formula C17H22Br2N2O2 and a molecular weight of 446.18 g/mol. Its IUPAC name is (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one
PubChem CID137282738
Molecular FormulaC17H22Br2N2O2
Molecular Weight446.18 g/mol
Exact Mass444.00
IUPAC Name(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one
SMILESCC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)N1CCCCC1
InChIInChI=1S/C17H22Br2N2O2/c1-11(2)15(17(23)21-6-4-3-5-7-21)20-10-12-8-13(18)9-14(19)16(12)22/h8-11,15,22H,3-7H2,1-2H3/b20-10+/t15-/m0/s1
InChIKeyNNDJYRGVXJNWAB-VYXQJKENSA-N
XLogP4.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one (CID 137282738) is (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one is CC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one?
The InChIKey is NNDJYRGVXJNWAB-VYXQJKENSA-N. The full InChI is InChI=1S/C17H22Br2N2O2/c1-11(2)15(17(23)21-6-4-3-5-7-21)20-10-12-8-13(18)9-14(19)16(12)22/h8-11,15,22H,3-7H2,1-2H3/b20-10+/t15-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one?
(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one has a molecular weight of 446.18 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methyl-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 137282738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).