N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

C23H36IN7O2 — CID 110042682

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110042682) has the molecular formula C23H36IN7O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110042682
• Molecular Formula: C23H36IN7O2
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.20
• IUPAC Name: N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
• SMILES: CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1cccc(-n2cccn2)c1.I
• InChI: InChI=1S/C23H35N7O2.HI/c1-19(20-7-4-8-21(17-20)30-12-6-10-26-30)27-23(25-18-22(31)28(2)3)24-9-5-11-29-13-15-32-16-14-29;/h4,6-8,10,12,17,19H,5,9,11,13-16,18H2,1-3H3,(H2,24,25,27);1H
• InChIKey: OGXBIRPTGVVZKC-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 87.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110042682) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1cccc(-n2cccn2)c1.I.

What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is OGXBIRPTGVVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2.HI/c1-19(20-7-4-8-21(17-20)30-12-6-10-26-30)27-23(25-18-22(31)28(2)3)24-9-5-11-29-13-15-32-16-14-29;/h4,6-8,10,12,17,19H,5,9,11,13-16,18H2,1-3H3,(H2,24,25,27);1H.

What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110042682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).