bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate

C20H24N6O6 — CID 139898944

IUPACbis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate
SMILESCC(=O)N(OC(=O)C(=O)ON(C(C)=O)C(CN)c1cccnc1)C(CN)c1cccnc1
InChIInChI=1S/C20H24N6O6/c1-13(27)25(17(9-21)15-5-3-7-23-11-15)31-19(29)20(30)32-26(14(2)28)18(10-22)16-6-4-8-24-12-16/h3-8,11-12,17-18H,9-10,21-22H2,1-2H3
InChIKeyVUZYEGUEXMYBOO-UHFFFAOYSA-N
MW444.45 g/mol
LogP-0.21
Rot. Bonds6

About bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate

bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate (PubChem CID 139898944) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate.

Molecular Properties

Compound Namebis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate
PubChem CID139898944
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Namebis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate
SMILESCC(=O)N(OC(=O)C(=O)ON(C(C)=O)C(CN)c1cccnc1)C(CN)c1cccnc1
InChIInChI=1S/C20H24N6O6/c1-13(27)25(17(9-21)15-5-3-7-23-11-15)31-19(29)20(30)32-26(14(2)28)18(10-22)16-6-4-8-24-12-16/h3-8,11-12,17-18H,9-10,21-22H2,1-2H3
InChIKeyVUZYEGUEXMYBOO-UHFFFAOYSA-N
XLogP-0.21
TPSA171.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
3-[(2-amino-1-pyridin-3-ylethyl)-methylamino]-N-methylpropanamide
CID 106914569
3-oxo-2-pyridin-3-ylbutanamide
CID 166794153
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
N,N-dibutyl-1-pyridin-3-ylethane-1,2-diamine
CID 43125913
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
3-(dimethylamino)-3-pyridin-3-ylpropanoic acid
CID 64526600
N-methyl-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 43563998
N-ethyl-N-(2-methylpropyl)-1-pyridin-3-ylethane-1,2-diamine
CID 43273458
N-methyl-N-(2-methylsulfonylethyl)-1-pyridin-3-ylethane-1,2-diamine
CID 79844182
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
3-amino-N-methyl-2-pyridin-3-ylpropanamide
CID 119030789

Frequently Asked Questions

What is the IUPAC name of bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate?
The IUPAC name of bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate (CID 139898944) is bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate.
What is the SMILES notation for bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate?
The canonical SMILES for bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate is CC(=O)N(OC(=O)C(=O)ON(C(C)=O)C(CN)c1cccnc1)C(CN)c1cccnc1.
What is the InChIKey of bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate?
The InChIKey is VUZYEGUEXMYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6/c1-13(27)25(17(9-21)15-5-3-7-23-11-15)31-19(29)20(30)32-26(14(2)28)18(10-22)16-6-4-8-24-12-16/h3-8,11-12,17-18H,9-10,21-22H2,1-2H3.
What are the key properties of bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate?
bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate has a molecular weight of 444.45 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[acetyl-(2-amino-1-pyridin-3-ylethyl)amino] oxalate is sourced from PubChem (CID 139898944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).