(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one

C25H33NO — CID 166174293

IUPAC(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
SMILESCCCCC(=O)/C(CCCC)=C(/NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C25H33NO/c1-4-6-13-23(24(27)14-7-5-2)25(22-17-15-20(3)16-18-22)26-19-21-11-9-8-10-12-21/h8-12,15-18,26H,4-7,13-14,19H2,1-3H3/b25-23+
InChIKeyVJYQHIUDQJTSIR-WJTDDFOZSA-N
MW363.55 g/mol
LogP6.45
Rot. Bonds11

About (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one

(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one (PubChem CID 166174293) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one.

Molecular Properties

Compound Name(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
PubChem CID166174293
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
SMILESCCCCC(=O)/C(CCCC)=C(/NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C25H33NO/c1-4-6-13-23(24(27)14-7-5-2)25(22-17-15-20(3)16-18-22)26-19-21-11-9-8-10-12-21/h8-12,15-18,26H,4-7,13-14,19H2,1-3H3/b25-23+
InChIKeyVJYQHIUDQJTSIR-WJTDDFOZSA-N
XLogP6.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
CID 166174375
(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
CID 166174337
(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
CID 166174313
N-benzylundecanamide
CID 5078198
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-benzylacetamide;toluene
CID 175498463
N-benzyl-2-(4-methylphenyl)penta-2,3-dienamide
CID 176530127

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one?
The IUPAC name of (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one (CID 166174293) is (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one.
What is the SMILES notation for (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one?
The canonical SMILES for (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one is CCCCC(=O)/C(CCCC)=C(/NCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one?
The InChIKey is VJYQHIUDQJTSIR-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H33NO/c1-4-6-13-23(24(27)14-7-5-2)25(22-17-15-20(3)16-18-22)26-19-21-11-9-8-10-12-21/h8-12,15-18,26H,4-7,13-14,19H2,1-3H3/b25-23+.
What are the key properties of (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one?
(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one has a molecular weight of 363.55 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one is sourced from PubChem (CID 166174293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).