3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine

C23H30N6O2 — CID 138746808

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2coc(C)n2)c1NC(C)CC
InChIInChI=1S/C23H30N6O2/c1-6-14(3)27-22-20(26-12-17-13-31-16(5)28-17)11-19(29-21(22)15(4)24)18-9-8-10-25-23(18)30-7-2/h8-11,13-14,24,27H,6-7,12H2,1-5H3,(H,26,29)/b24-15+
InChIKeyDEUYOHGQAHRUAK-BUVRLJJBSA-N
MW422.53 g/mol
LogP5.05
Rot. Bonds10

About 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine (PubChem CID 138746808) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine
PubChem CID138746808
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2coc(C)n2)c1NC(C)CC
InChIInChI=1S/C23H30N6O2/c1-6-14(3)27-22-20(26-12-17-13-31-16(5)28-17)11-19(29-21(22)15(4)24)18-9-8-10-25-23(18)30-7-2/h8-11,13-14,24,27H,6-7,12H2,1-5H3,(H,26,29)/b24-15+
InChIKeyDEUYOHGQAHRUAK-BUVRLJJBSA-N
XLogP5.05
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine?
The IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine (CID 138746808) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2coc(C)n2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine?
The InChIKey is DEUYOHGQAHRUAK-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-6-14(3)27-22-20(26-12-17-13-31-16(5)28-17)11-19(29-21(22)15(4)24)18-9-8-10-25-23(18)30-7-2/h8-11,13-14,24,27H,6-7,12H2,1-5H3,(H,26,29)/b24-15+.
What are the key properties of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine has a molecular weight of 422.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 138746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).