ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide

C20H31ClIN5O2 — CID 109462839

About ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide

ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide (PubChem CID 109462839) has the molecular formula C20H31ClIN5O2 and a molecular weight of 535.86 g/mol. Its IUPAC name is ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
• PubChem CID: 109462839
• Molecular Formula: C20H31ClIN5O2
• Molecular Weight: 535.86 g/mol
• Exact Mass: 535.12
• IUPAC Name: ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
• SMILES: CCOC(=O)NC(CN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1)C1CC1.I
• InChI: InChI=1S/C20H30ClN5O2.HI/c1-3-28-20(27)25-18(14-7-8-14)12-23-19(22-2)24-16-9-10-26(13-16)17-6-4-5-15(21)11-17;/h4-6,11,14,16,18H,3,7-10,12-13H2,1-2H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: BWWQBXOMXPZCDY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.86
LogP ≤ 5	3.23
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 ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide (CID 109462839) is ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide.

What is the SMILES notation for ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide?

The canonical SMILES for ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1)C1CC1.I.

What is the InChIKey of ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide?

The InChIKey is BWWQBXOMXPZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2.HI/c1-3-28-20(27)25-18(14-7-8-14)12-23-19(22-2)24-16-9-10-26(13-16)17-6-4-5-15(21)11-17;/h4-6,11,14,16,18H,3,7-10,12-13H2,1-2H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide?

ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide has a molecular weight of 535.86 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide is sourced from PubChem (CID 109462839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).