methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate

C10H21N3O3 — CID 135263145

IUPACmethyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate
SMILESCC(=O)[O-].C[NH2+]CCCN1CCCNC1=O
InChIInChI=1S/C8H17N3O.C2H4O2/c1-9-4-2-6-11-7-3-5-10-8(11)12;1-2(3)4/h9H,2-7H2,1H3,(H,10,12);1H3,(H,3,4)
InChIKeyTUYYITINAYXYON-UHFFFAOYSA-N
MW231.30 g/mol
LogP-2.26
Rot. Bonds4

About methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate

methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate (PubChem CID 135263145) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate.

Molecular Properties

Compound Namemethyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate
PubChem CID135263145
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Namemethyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate
SMILESCC(=O)[O-].C[NH2+]CCCN1CCCNC1=O
InChIInChI=1S/C8H17N3O.C2H4O2/c1-9-4-2-6-11-7-3-5-10-8(11)12;1-2(3)4/h9H,2-7H2,1H3,(H,10,12);1H3,(H,3,4)
InChIKeyTUYYITINAYXYON-UHFFFAOYSA-N
XLogP-2.26
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(Ethylamino)propyl]-1,3-diazinan-2-one
CID 18340111
1-[4-(Ethylamino)butyl]-1,3-diazinan-2-one
CID 18340113
N-[3-(5,5-dimethyl-2-oxo-1,3-diazinan-1-yl)propyl]acetamide
CID 18340126
1-Butyl-1,3-diazinan-2-one
CID 19964652
N,N-diethyl-2-oxo-1,3-diazinane-1-carboxamide
CID 21749742
1-[3-(Methylamino)propyl]-1,3-diazinan-2-one
CID 58398139
1-(3-Aminopropyl)-3-methyl-1,3-diazinan-2-one
CID 67036783
1-(1-Acetyl-1,3-diazinan-1-ium-1-yl)ethanone
CID 70595949
(2-Oxo-1,3-diazinan-1-yl) acetate
CID 122591653
1-[1-(Diethylamino)ethyl]-1,3-diazinan-2-one
CID 141339734
Butane;1-methyl-1,3-diazinan-2-one
CID 141801233
Ethane;1-ethyl-1,3-diazinan-2-one
CID 143383021

Frequently Asked Questions

What is the IUPAC name of methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate?
The IUPAC name of methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate (CID 135263145) is methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate.
What is the SMILES notation for methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate?
The canonical SMILES for methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate is CC(=O)[O-].C[NH2+]CCCN1CCCNC1=O.
What is the InChIKey of methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate?
The InChIKey is TUYYITINAYXYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O.C2H4O2/c1-9-4-2-6-11-7-3-5-10-8(11)12;1-2(3)4/h9H,2-7H2,1H3,(H,10,12);1H3,(H,3,4).
What are the key properties of methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate?
methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate has a molecular weight of 231.30 g/mol, XLogP of -2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(2-oxo-1,3-diazinan-1-yl)propyl]azanium acetate is sourced from PubChem (CID 135263145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).