4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C29H36N6O4 — CID 59495303

About 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495303) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495303
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2N(C)C)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C29H36N6O4/c1-6-38-25-17-20(13-16-24(25)39-18(2)3)26(32-21-14-11-19(12-15-21)27(30)31)29(37)34-33-28(36)22-9-7-8-10-23(22)35(4)5/h7-18,26,32H,6H2,1-5H3,(H3,30,31)(H,33,36)(H,34,37)
• InChIKey: WPWXJRKPZCTZSA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 141.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495303) is 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2N(C)C)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is WPWXJRKPZCTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-6-38-25-17-20(13-16-24(25)39-18(2)3)26(32-21-14-11-19(12-15-21)27(30)31)29(37)34-33-28(36)22-9-7-8-10-23(22)35(4)5/h7-18,26,32H,6H2,1-5H3,(H3,30,31)(H,33,36)(H,34,37).

What are the key properties of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 532.65 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).