1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C22H30IN5O3 — CID 111845170

About 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111845170) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111845170
• Molecular Formula: C22H30IN5O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(NC(=O)NC(C)C)cc1.I
• InChI: InChI=1S/C22H29N5O3.HI/c1-4-23-21(25-13-17-7-10-19-20(11-17)30-14-29-19)24-12-16-5-8-18(9-6-16)27-22(28)26-15(2)3;/h5-11,15H,4,12-14H2,1-3H3,(H2,23,24,25)(H2,26,27,28);1H
• InChIKey: WAYCDWUZKXEQSV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 96.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
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'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111845170) is 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(NC(=O)NC(C)C)cc1.I.

What is the InChIKey of 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is WAYCDWUZKXEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-4-23-21(25-13-17-7-10-19-20(11-17)30-14-29-19)24-12-16-5-8-18(9-6-16)27-22(28)26-15(2)3;/h5-11,15H,4,12-14H2,1-3H3,(H2,23,24,25)(H2,26,27,28);1H.

What are the key properties of 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111845170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).