1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C21H35IN6O2 — CID 111147592

About 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111147592) has the molecular formula C21H35IN6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111147592
• Molecular Formula: C21H35IN6O2
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C21H34N6O2.HI/c1-4-22-20(23-12-6-14-27-13-5-7-19(27)28)24-15-17-8-10-18(11-9-17)26-21(29)25-16(2)3;/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)(H2,25,26,29);1H
• InChIKey: IPZDUDLPSZTFQM-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 97.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111147592) is 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCCN1CCCC1=O.I.

What is the InChIKey of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is IPZDUDLPSZTFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2.HI/c1-4-22-20(23-12-6-14-27-13-5-7-19(27)28)24-15-17-8-10-18(11-9-17)26-21(29)25-16(2)3;/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)(H2,25,26,29);1H.

What are the key properties of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 530.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111147592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).