N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide

C23H36IN7O — CID 111742924

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 111742924) has the molecular formula C23H36IN7O and a molecular weight of 553.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111742924
• Molecular Formula: C23H36IN7O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.20
• IUPAC Name: N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCCN(C)c1ccccc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C23H35N7O.HI/c1-27(2)22(31)16-25-23(24-12-8-13-28(3)21-9-6-5-7-10-21)30-14-11-19(18-30)20-15-26-29(4)17-20;/h5-7,9-10,15,17,19H,8,11-14,16,18H2,1-4H3,(H,24,25);1H
• InChIKey: GPXUOHUHXGROHC-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 111742924) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCN(C)c1ccccc1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?

The InChIKey is GPXUOHUHXGROHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O.HI/c1-27(2)22(31)16-25-23(24-12-8-13-28(3)21-9-6-5-7-10-21)30-14-11-19(18-30)20-15-26-29(4)17-20;/h5-7,9-10,15,17,19H,8,11-14,16,18H2,1-4H3,(H,24,25);1H.

What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111742924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).