4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine

C21H43N3O8 — CID 159569361

IUPAC4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine
SMILESCCC(CC(CC(CC)OO)OCCCC(=O)NCCOCCCC=O)OO.[H]N=C.[H]N=C
InChIInChI=1S/C19H37NO8.2CH3N/c1-3-16(27-23)14-18(15-17(4-2)28-24)26-12-7-8-19(22)20-9-13-25-11-6-5-10-21;2*1-2/h10,16-18,23-24H,3-9,11-15H2,1-2H3,(H,20,22);2*2H,1H2
InChIKeyMHPRQFKUFQBKKV-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.11
Rot. Bonds20

About 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine

4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine (PubChem CID 159569361) has the molecular formula C21H43N3O8 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine.

Molecular Properties

Compound Name4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine
PubChem CID159569361
Molecular FormulaC21H43N3O8
Molecular Weight465.59 g/mol
Exact Mass465.31
IUPAC Name4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine
SMILESCCC(CC(CC(CC)OO)OCCCC(=O)NCCOCCCC=O)OO.[H]N=C.[H]N=C
InChIInChI=1S/C19H37NO8.2CH3N/c1-3-16(27-23)14-18(15-17(4-2)28-24)26-12-7-8-19(22)20-9-13-25-11-6-5-10-21;2*1-2/h10,16-18,23-24H,3-9,11-15H2,1-2H3,(H,20,22);2*2H,1H2
InChIKeyMHPRQFKUFQBKKV-UHFFFAOYSA-N
XLogP3.11
TPSA171.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

20-oxo-N-[4-oxo-4-[2-(5-oxopentoxy)ethylamino]butyl]icosanamide
CID 168992305
[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
CID 59435480
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
molecular hydrogen;4-propan-2-yloxy-N-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]butanamide
CID 155739531
3-(3-formamidopropoxy)-N-[2-(3-oxopropoxy)ethyl]propanamide
CID 167464067
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534
[3-(methylcarbamoyloxy)-2-[4-oxo-4-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butoxy]propyl] N-methylcarbamate
CID 162133133
5-ethoxy-N-[2-(2-propan-2-yloxyethoxy)ethyl]pentanamide;molecular hydrogen
CID 177338018
ethane;N-[2-[2-(5-ethoxypentoxy)ethoxy]ethyl]-5-oxopentanamide;methanamine;18-oxononadecanal
CID 169217801
3-(methylamino)-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]propanamide
CID 177357974
[2-oxo-2-(4-oxobutylamino)ethyl] N-[2-(4-oxobutoxy)ethyl]carbamate
CID 58571150

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine?
The IUPAC name of 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine (CID 159569361) is 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine.
What is the SMILES notation for 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine?
The canonical SMILES for 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine is CCC(CC(CC(CC)OO)OCCCC(=O)NCCOCCCC=O)OO.[H]N=C.[H]N=C.
What is the InChIKey of 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine?
The InChIKey is MHPRQFKUFQBKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO8.2CH3N/c1-3-16(27-23)14-18(15-17(4-2)28-24)26-12-7-8-19(22)20-9-13-25-11-6-5-10-21;2*1-2/h10,16-18,23-24H,3-9,11-15H2,1-2H3,(H,20,22);2*2H,1H2.
What are the key properties of 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine?
4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine has a molecular weight of 465.59 g/mol, XLogP of 3.11, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dihydroperoxynonan-5-yloxy)-N-[2-(4-oxobutoxy)ethyl]butanamide;methanimine is sourced from PubChem (CID 159569361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).