4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C30H37N7O5 — CID 59495534

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495534) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495534
• Molecular Formula: C30H37N7O5
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccc(N3CCOCC3)nc2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C30H37N7O5/c1-4-41-25-17-21(7-11-24(25)42-19(2)3)27(34-23-9-5-20(6-10-23)28(31)32)30(39)36-35-29(38)22-8-12-26(33-18-22)37-13-15-40-16-14-37/h5-12,17-19,27,34H,4,13-16H2,1-3H3,(H3,31,32)(H,35,38)(H,36,39)
• InChIKey: DQNSQRVUIKFMQK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 163.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
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-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495534) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-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-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccc(N3CCOCC3)nc2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is DQNSQRVUIKFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-4-41-25-17-21(7-11-24(25)42-19(2)3)27(34-23-9-5-20(6-10-23)28(31)32)30(39)36-35-29(38)22-8-12-26(33-18-22)37-13-15-40-16-14-37/h5-12,17-19,27,34H,4,13-16H2,1-3H3,(H3,31,32)(H,35,38)(H,36,39).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 575.67 g/mol, XLogP of 3.00, 11 rotatable bonds, 5 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-(6-morpholin-4-ylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).