N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H29IN6O2 — CID 111741187

About N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111741187) has the molecular formula C23H29IN6O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111741187
• Molecular Formula: C23H29IN6O2
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.14
• IUPAC Name: N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C23H28N6O2.HI/c1-3-24-23(29-11-10-18(16-29)19-14-26-28(2)15-19)25-13-17-6-8-20(9-7-17)27-22(30)21-5-4-12-31-21;/h4-9,12,14-15,18H,3,10-11,13,16H2,1-2H3,(H,24,25)(H,27,30);1H
• InChIKey: ZXJLRDRAOYQMBD-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 87.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111741187) is N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is ZXJLRDRAOYQMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.HI/c1-3-24-23(29-11-10-18(16-29)19-14-26-28(2)15-19)25-13-17-6-8-20(9-7-17)27-22(30)21-5-4-12-31-21;/h4-9,12,14-15,18H,3,10-11,13,16H2,1-2H3,(H,24,25)(H,27,30);1H.

What are the key properties of N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111741187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).