carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten

C17H24NO2W- — CID 158558407

IUPACcarbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten
SMILESO=C(/C(=C/O)CCN1CCCCC1)c1ccccc1.[CH3-].[W]
InChIInChI=1S/C16H21NO2.CH3.W/c18-13-15(9-12-17-10-5-2-6-11-17)16(19)14-7-3-1-4-8-14;;/h1,3-4,7-8,13,18H,2,5-6,9-12H2;1H3;/q;-1;/b15-13+;;
InChIKeyTZWZUJGNFAEPCF-MURRALTGSA-N
MW458.22 g/mol
LogP3.63
Rot. Bonds5

About carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten

carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten (PubChem CID 158558407) has the molecular formula C17H24NO2W- and a molecular weight of 458.22 g/mol. Its IUPAC name is carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten.

Molecular Properties

Compound Namecarbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten
PubChem CID158558407
Molecular FormulaC17H24NO2W-
Molecular Weight458.22 g/mol
Exact Mass458.13
IUPAC Namecarbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten
SMILESO=C(/C(=C/O)CCN1CCCCC1)c1ccccc1.[CH3-].[W]
InChIInChI=1S/C16H21NO2.CH3.W/c18-13-15(9-12-17-10-5-2-6-11-17)16(19)14-7-3-1-4-8-14;;/h1,3-4,7-8,13,18H,2,5-6,9-12H2;1H3;/q;-1;/b15-13+;;
InChIKeyTZWZUJGNFAEPCF-MURRALTGSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-5-piperidin-1-ylpentane-1,2-dione
CID 160870242
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
CID 118289568
(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 12022043
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
N-methyl-N-phenyl-3-piperidin-1-ylpropanamide
CID 110688340
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-pyrrolidin-1-yl-1-[10-(3-pyrrolidin-1-ylpropanoyl)anthracen-9-yl]propan-1-one
CID 139708502
4-phenyl-N'-(3-piperidin-1-ylpropanoyl)benzohydrazide
CID 9372733
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372

Frequently Asked Questions

What is the IUPAC name of carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten?
The IUPAC name of carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten (CID 158558407) is carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten.
What is the SMILES notation for carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten?
The canonical SMILES for carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten is O=C(/C(=C/O)CCN1CCCCC1)c1ccccc1.[CH3-].[W].
What is the InChIKey of carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten?
The InChIKey is TZWZUJGNFAEPCF-MURRALTGSA-N. The full InChI is InChI=1S/C16H21NO2.CH3.W/c18-13-15(9-12-17-10-5-2-6-11-17)16(19)14-7-3-1-4-8-14;;/h1,3-4,7-8,13,18H,2,5-6,9-12H2;1H3;/q;-1;/b15-13+;;.
What are the key properties of carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten?
carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten has a molecular weight of 458.22 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2E)-2-(hydroxymethylidene)-1-phenyl-4-piperidin-1-ylbutan-1-one;tungsten is sourced from PubChem (CID 158558407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).