N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene

C35H58N4O3 — CID 153347453

IUPACN-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene
SMILESC=C(C)CCC(C)C.CC(C)C(C(=O)NCCC(O)CN)N1CCCNC1=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H26N4O3.C8H16.2C7H8/c1-9(2)11(17-7-3-5-16-13(17)20)12(19)15-6-4-10(18)8-14;1-7(2)5-6-8(3)4;2*1-7-5-3-2-4-6-7/h9-11,18H,3-8,14H2,1-2H3,(H,15,19)(H,16,20);8H,1,5-6H2,2-4H3;2*2-6H,1H3
InChIKeyIXPSOXLONMPITN-UHFFFAOYSA-N
MW582.87 g/mol
LogP6.24
Rot. Bonds10

About N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene

N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene (PubChem CID 153347453) has the molecular formula C35H58N4O3 and a molecular weight of 582.87 g/mol. Its IUPAC name is N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene.

Molecular Properties

Compound NameN-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene
PubChem CID153347453
Molecular FormulaC35H58N4O3
Molecular Weight582.87 g/mol
Exact Mass582.45
IUPAC NameN-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene
SMILESC=C(C)CCC(C)C.CC(C)C(C(=O)NCCC(O)CN)N1CCCNC1=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H26N4O3.C8H16.2C7H8/c1-9(2)11(17-7-3-5-16-13(17)20)12(19)15-6-4-10(18)8-14;1-7(2)5-6-8(3)4;2*1-7-5-3-2-4-6-7/h9-11,18H,3-8,14H2,1-2H3,(H,15,19)(H,16,20);8H,1,5-6H2,2-4H3;2*2-6H,1H3
InChIKeyIXPSOXLONMPITN-UHFFFAOYSA-N
XLogP6.24
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene?
The IUPAC name of N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene (CID 153347453) is N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene.
What is the SMILES notation for N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene?
The canonical SMILES for N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene is C=C(C)CCC(C)C.CC(C)C(C(=O)NCCC(O)CN)N1CCCNC1=O.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene?
The InChIKey is IXPSOXLONMPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3.C8H16.2C7H8/c1-9(2)11(17-7-3-5-16-13(17)20)12(19)15-6-4-10(18)8-14;1-7(2)5-6-8(3)4;2*1-7-5-3-2-4-6-7/h9-11,18H,3-8,14H2,1-2H3,(H,15,19)(H,16,20);8H,1,5-6H2,2-4H3;2*2-6H,1H3.
What are the key properties of N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene?
N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene has a molecular weight of 582.87 g/mol, XLogP of 6.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-hydroxybutyl)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;2,5-dimethylhex-1-ene;toluene is sourced from PubChem (CID 153347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).