3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine

C22H29N7O — CID 138746776

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc[nH]2)c1NC(C)CC
InChIInChI=1S/C22H29N7O/c1-5-14(3)28-21-19(26-12-16-11-24-13-27-16)10-18(29-20(21)15(4)23)17-8-7-9-25-22(17)30-6-2/h7-11,13-14,23,28H,5-6,12H2,1-4H3,(H,24,27)(H,26,29)/b23-15+
InChIKeyXXMPIQCOLJGCRH-HZHRSRAPSA-N
MW407.52 g/mol
LogP4.48
Rot. Bonds10

About 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine (PubChem CID 138746776) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine
PubChem CID138746776
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc[nH]2)c1NC(C)CC
InChIInChI=1S/C22H29N7O/c1-5-14(3)28-21-19(26-12-16-11-24-13-27-16)10-18(29-20(21)15(4)23)17-8-7-9-25-22(17)30-6-2/h7-11,13-14,23,28H,5-6,12H2,1-4H3,(H,24,27)(H,26,29)/b23-15+
InChIKeyXXMPIQCOLJGCRH-HZHRSRAPSA-N
XLogP4.48
TPSA111.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine?
The IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine (CID 138746776) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine.
What is the SMILES notation for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine?
The canonical SMILES for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc[nH]2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine?
The InChIKey is XXMPIQCOLJGCRH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N7O/c1-5-14(3)28-21-19(26-12-16-11-24-13-27-16)10-18(29-20(21)15(4)23)17-8-7-9-25-22(17)30-6-2/h7-11,13-14,23,28H,5-6,12H2,1-4H3,(H,24,27)(H,26,29)/b23-15+.
What are the key properties of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine has a molecular weight of 407.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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-(1H-imidazol-5-ylmethyl)pyridine-3,4-diamine is sourced from PubChem (CID 138746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).