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

C23H31N7O — CID 138746516

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cn(C)cn2)c1NC(C)CC
InChIInChI=1S/C23H31N7O/c1-6-15(3)28-22-20(26-12-17-13-30(5)14-27-17)11-19(29-21(22)16(4)24)18-9-8-10-25-23(18)31-7-2/h8-11,13-15,24,28H,6-7,12H2,1-5H3,(H,26,29)/b24-16+
InChIKeyOWQWYQRHXWXXOX-LFVJCYFKSA-N
MW421.55 g/mol
LogP4.49
Rot. Bonds10

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

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine (PubChem CID 138746516) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine
PubChem CID138746516
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cn(C)cn2)c1NC(C)CC
InChIInChI=1S/C23H31N7O/c1-6-15(3)28-22-20(26-12-17-13-30(5)14-27-17)11-19(29-21(22)16(4)24)18-9-8-10-25-23(18)31-7-2/h8-11,13-15,24,28H,6-7,12H2,1-5H3,(H,26,29)/b24-16+
InChIKeyOWQWYQRHXWXXOX-LFVJCYFKSA-N
XLogP4.49
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.49
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-[(1-methylimidazol-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-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine (CID 138746516) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-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-[(1-methylimidazol-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-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cn(C)cn2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine?
The InChIKey is OWQWYQRHXWXXOX-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H31N7O/c1-6-15(3)28-22-20(26-12-17-13-30(5)14-27-17)11-19(29-21(22)16(4)24)18-9-8-10-25-23(18)31-7-2/h8-11,13-15,24,28H,6-7,12H2,1-5H3,(H,26,29)/b24-16+.
What are the key properties of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine has a molecular weight of 421.55 g/mol, XLogP of 4.49, 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-[(1-methylimidazol-4-yl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 138746516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).