(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one

C16H25NO4 — CID 101455324

IUPAC(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)C(OC)OC
InChIInChI=1S/C16H25NO4/c1-6-14(18)11(2)15(16(20-4)21-5)17-12-7-9-13(19-3)10-8-12/h7-11,15-17H,6H2,1-5H3/t11-,15+/m1/s1
InChIKeyYJBSMLVCCCKDJW-ABAIWWIYSA-N
MW295.38 g/mol
LogP2.71
Rot. Bonds9

About (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one

(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one (PubChem CID 101455324) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one.

Molecular Properties

Compound Name(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one
PubChem CID101455324
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)C(OC)OC
InChIInChI=1S/C16H25NO4/c1-6-14(18)11(2)15(16(20-4)21-5)17-12-7-9-13(19-3)10-8-12/h7-11,15-17H,6H2,1-5H3/t11-,15+/m1/s1
InChIKeyYJBSMLVCCCKDJW-ABAIWWIYSA-N
XLogP2.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
CID 11448103
(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
CID 101459600
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
N,N-diethyl-2-(4-methoxyanilino)propanamide
CID 43112882
2-(4-methoxyanilino)butanamide
CID 61005469
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
(4R)-4-(4-methoxyanilino)-6-methylheptan-2-one
CID 11425205
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one?
The IUPAC name of (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one (CID 101455324) is (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one.
What is the SMILES notation for (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one?
The canonical SMILES for (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one is CCC(=O)[C@@H](C)[C@H](Nc1ccc(OC)cc1)C(OC)OC.
What is the InChIKey of (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one?
The InChIKey is YJBSMLVCCCKDJW-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-14(18)11(2)15(16(20-4)21-5)17-12-7-9-13(19-3)10-8-12/h7-11,15-17H,6H2,1-5H3/t11-,15+/m1/s1.
What are the key properties of (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one?
(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one has a molecular weight of 295.38 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one is sourced from PubChem (CID 101455324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).