N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide

C36H80N16O8 — CID 161367703

IUPACN-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1
InChIInChI=1S/4C9H20N4O2/c4*1-12-3-5-13(6-4-12)8-9(14)11-2-7-15-10/h4*2-8,10H2,1H3,(H,11,14)/i2*3+1,5+1,8+1,13+1;8+1,13+1;8+1
InChIKeyVQANWGMXKKHAAI-WSSPFCIYSA-N
MW876.06 g/mol
LogP-7.04
Rot. Bonds20

About N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide

N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 161367703) has the molecular formula C36H80N16O8 and a molecular weight of 876.06 g/mol. Its IUPAC name is N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID161367703
Molecular FormulaC36H80N16O8
Molecular Weight876.06 g/mol
Exact Mass875.65
IUPAC NameN-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1
InChIInChI=1S/4C9H20N4O2/c4*1-12-3-5-13(6-4-12)8-9(14)11-2-7-15-10/h4*2-8,10H2,1H3,(H,11,14)/i2*3+1,5+1,8+1,13+1;8+1,13+1;8+1
InChIKeyVQANWGMXKKHAAI-WSSPFCIYSA-N
XLogP-7.04
TPSA283.32 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.06
LogP ≤ 5-7.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 12997587
N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
CID 2394975
1,4-Dimethylpiperazine;1,4-dimethylpiperazin-2-one;4-methylmorpholine;1-methylpiperazine;4-methylpiperazin-2-one;1-(4-methylpiperazin-1-yl)ethanone
CID 157087223
methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640
Sodium;1,4-dimethylpiperazin-2-one;hydride;methanol;1-methylpiperazin-2-one;4-methylpiperazin-2-one;piperazin-2-one
CID 157685537
N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide;methane;tris(2-(4-methylpiperazin-1-yl)-N-propylacetamide)
CID 160507973
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;O-[2-[2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)ethylamino]ethyl]hydroxylamine;O-[2-[2-(4-methylpiperazin-1-yl)(1,2-13C2)ethylamino]ethyl]hydroxylamine;oxidane;hydrate
CID 161173818
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 161367702

Frequently Asked Questions

What is the IUPAC name of N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide (CID 161367703) is N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)CC1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1.CN1CC[15N]([13CH2]C(=O)NCCON)[13CH2][13CH2]1.
What is the InChIKey of N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is VQANWGMXKKHAAI-WSSPFCIYSA-N. The full InChI is InChI=1S/4C9H20N4O2/c4*1-12-3-5-13(6-4-12)8-9(14)11-2-7-15-10/h4*2-8,10H2,1H3,(H,11,14)/i2*3+1,5+1,8+1,13+1;8+1,13+1;8+1.
What are the key properties of N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide?
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 876.06 g/mol, XLogP of -7.04, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 161367703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).