N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid

C14H21N3O5 — CID 19603590

IUPACN-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid
SMILESCCNc1onc(C)c1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3O.C2H2O4/c1-4-13-12-11(9(2)14-16-12)10-6-5-7-15(3)8-10;3-1(4)2(5)6/h6,13H,4-5,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGYFCNZFFXAVCLI-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.29
Rot. Bonds3

About N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid

N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid (PubChem CID 19603590) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid.

Molecular Properties

Compound NameN-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid
PubChem CID19603590
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC NameN-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid
SMILESCCNc1onc(C)c1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3O.C2H2O4/c1-4-13-12-11(9(2)14-16-12)10-6-5-7-15(3)8-10;3-1(4)2(5)6/h6,13H,4-5,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGYFCNZFFXAVCLI-UHFFFAOYSA-N
XLogP1.29
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid?
The IUPAC name of N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid (CID 19603590) is N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid.
What is the SMILES notation for N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid?
The canonical SMILES for N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid is CCNc1onc(C)c1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid?
The InChIKey is GYFCNZFFXAVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.C2H2O4/c1-4-13-12-11(9(2)14-16-12)10-6-5-7-15(3)8-10;3-1(4)2(5)6/h6,13H,4-5,7-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid?
N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid has a molecular weight of 311.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazol-5-amine;oxalic acid is sourced from PubChem (CID 19603590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).