1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C21H32IN7O — CID 111741822

About 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111741822) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111741822
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C21H31N7O.HI/c1-15(2)25-21(29)26-19-7-5-16(6-8-19)11-23-20(22-3)28-10-9-17(14-28)18-12-24-27(4)13-18;/h5-8,12-13,15,17H,9-11,14H2,1-4H3,(H,22,23)(H2,25,26,29);1H
• InChIKey: LGCNZOJOVKLFAQ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 86.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111741822) is 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is LGCNZOJOVKLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-15(2)25-21(29)26-19-7-5-16(6-8-19)11-23-20(22-3)28-10-9-17(14-28)18-12-24-27(4)13-18;/h5-8,12-13,15,17H,9-11,14H2,1-4H3,(H,22,23)(H2,25,26,29);1H.

What are the key properties of 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111741822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).