ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten

C22H46N3O3W- — CID 171807706

IUPACethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten
SMILESCC.CCCC(C)C.C[C-](CCO)NC(=O)CCCC(=O)N1CCN(C)CC1.[W]
InChIInChI=1S/C14H26N3O3.C6H14.C2H6.W/c1-12(6-11-18)15-13(19)4-3-5-14(20)17-9-7-16(2)8-10-17;1-4-5-6(2)3;1-2;/h18H,3-11H2,1-2H3,(H,15,19);6H,4-5H2,1-3H3;1-2H3;/q-1;;;
InChIKeySNWXJCWTLAQHED-UHFFFAOYSA-N
MW584.47 g/mol
LogP3.45
Rot. Bonds9

About ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten

ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten (PubChem CID 171807706) has the molecular formula C22H46N3O3W- and a molecular weight of 584.47 g/mol. Its IUPAC name is ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten.

Molecular Properties

Compound Nameethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten
PubChem CID171807706
Molecular FormulaC22H46N3O3W-
Molecular Weight584.47 g/mol
Exact Mass584.31
IUPAC Nameethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten
SMILESCC.CCCC(C)C.C[C-](CCO)NC(=O)CCCC(=O)N1CCN(C)CC1.[W]
InChIInChI=1S/C14H26N3O3.C6H14.C2H6.W/c1-12(6-11-18)15-13(19)4-3-5-14(20)17-9-7-16(2)8-10-17;1-4-5-6(2)3;1-2;/h18H,3-11H2,1-2H3,(H,15,19);6H,4-5H2,1-3H3;1-2H3;/q-1;;;
InChIKeySNWXJCWTLAQHED-UHFFFAOYSA-N
XLogP3.45
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten with MolForge

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Related Compounds

N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide
CID 171807707
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66136593
2-(7-methyloctylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 103604972
1-[4-(2-methylpropyl)piperidin-1-yl]pentan-1-one
CID 171554697
5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanehydrazide
CID 2759311

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten?
The IUPAC name of ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten (CID 171807706) is ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten.
What is the SMILES notation for ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten?
The canonical SMILES for ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten is CC.CCCC(C)C.C[C-](CCO)NC(=O)CCCC(=O)N1CCN(C)CC1.[W].
What is the InChIKey of ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten?
The InChIKey is SNWXJCWTLAQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N3O3.C6H14.C2H6.W/c1-12(6-11-18)15-13(19)4-3-5-14(20)17-9-7-16(2)8-10-17;1-4-5-6(2)3;1-2;/h18H,3-11H2,1-2H3,(H,15,19);6H,4-5H2,1-3H3;1-2H3;/q-1;;;.
What are the key properties of ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten?
ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten has a molecular weight of 584.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide;2-methylpentane;tungsten is sourced from PubChem (CID 171807706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).