4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C31H39N7O5 — CID 89346531

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 89346531) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 89346531
• Molecular Formula: C31H39N7O5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.30
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NN(C)C(=O)c2cccnc2N2CCOCC2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C31H39N7O5/c1-5-42-26-19-22(10-13-25(26)43-20(2)3)27(35-23-11-8-21(9-12-23)28(32)33)30(39)36-37(4)31(40)24-7-6-14-34-29(24)38-15-17-41-18-16-38/h6-14,19-20,27,35H,5,15-18H2,1-4H3,(H3,32,33)(H,36,39)
• InChIKey: DIYAEGJMDNNZRR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 155.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 89346531) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NN(C)C(=O)c2cccnc2N2CCOCC2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is DIYAEGJMDNNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O5/c1-5-42-26-19-22(10-13-25(26)43-20(2)3)27(35-23-11-8-21(9-12-23)28(32)33)30(39)36-37(4)31(40)24-7-6-14-34-29(24)38-15-17-41-18-16-38/h6-14,19-20,27,35H,5,15-18H2,1-4H3,(H3,32,33)(H,36,39).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 589.70 g/mol, XLogP of 3.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-methyl-2-(2-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 89346531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).