2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol

C20H40N2O3 — CID 145460624

IUPAC2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol
SMILESC=C(NC(C=O)(CCCC)CCCC)N(C)CCCCCC=O.CO
InChIInChI=1S/C19H36N2O2.CH4O/c1-5-7-13-19(17-23,14-8-6-2)20-18(3)21(4)15-11-9-10-12-16-22;1-2/h16-17,20H,3,5-15H2,1-2,4H3;2H,1H3
InChIKeyASRYWWTXZKHCIE-UHFFFAOYSA-N
MW356.55 g/mol
LogP3.66
Rot. Bonds16

About 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol

2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol (PubChem CID 145460624) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol.

Molecular Properties

Compound Name2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol
PubChem CID145460624
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Name2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol
SMILESC=C(NC(C=O)(CCCC)CCCC)N(C)CCCCCC=O.CO
InChIInChI=1S/C19H36N2O2.CH4O/c1-5-7-13-19(17-23,14-8-6-2)20-18(3)21(4)15-11-9-10-12-16-22;1-2/h16-17,20H,3,5-15H2,1-2,4H3;2H,1H3
InChIKeyASRYWWTXZKHCIE-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide
CID 145460249
5-(didecylamino)pentanal
CID 162037939
N,N-dimethylmethanamine;ethane;octanal
CID 154679924
calcium;hydride;octanal
CID 173446851
decanal;decane
CID 157361056
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
carbonic acid;dodecanal
CID 87947916

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol?
The IUPAC name of 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol (CID 145460624) is 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol.
What is the SMILES notation for 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol?
The canonical SMILES for 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol is C=C(NC(C=O)(CCCC)CCCC)N(C)CCCCCC=O.CO.
What is the InChIKey of 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol?
The InChIKey is ASRYWWTXZKHCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2.CH4O/c1-5-7-13-19(17-23,14-8-6-2)20-18(3)21(4)15-11-9-10-12-16-22;1-2/h16-17,20H,3,5-15H2,1-2,4H3;2H,1H3.
What are the key properties of 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol?
2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol has a molecular weight of 356.55 g/mol, XLogP of 3.66, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[1-[methyl(6-oxohexyl)amino]ethenylamino]hexanal;methanol is sourced from PubChem (CID 145460624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).