N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

C23H32IN5O — CID 111923768

About N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111923768) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111923768
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)NCc1ccccc1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-3-24-23(26-16-22(29)25-15-19-7-5-4-6-8-19)27-20-13-14-28(17-20)21-11-9-18(2)10-12-21;/h4-12,20H,3,13-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: YWLAQGDPCXJISQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (CID 111923768) is N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccccc1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is YWLAQGDPCXJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-3-24-23(26-16-22(29)25-15-19-7-5-4-6-8-19)27-20-13-14-28(17-20)21-11-9-18(2)10-12-21;/h4-12,20H,3,13-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?

N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111923768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).