ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H43IN6O3 — CID 110033864

About ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110033864) has the molecular formula C22H43IN6O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 110033864
• Molecular Formula: C22H43IN6O3
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2(CN(C)C)CCCC2)CC1.I
• InChI: InChI=1S/C22H42N6O3.HI/c1-6-31-21(30)28-13-9-18(10-14-28)25-20(23-15-19(29)27(4)5)24-16-22(17-26(2)3)11-7-8-12-22;/h18H,6-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: PPUNDEJPJNRVID-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 89.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	1.97
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 ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110033864) is ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2(CN(C)C)CCCC2)CC1.I.

What is the InChIKey of ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is PPUNDEJPJNRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O3.HI/c1-6-31-21(30)28-13-9-18(10-14-28)25-20(23-15-19(29)27(4)5)24-16-22(17-26(2)3)11-7-8-12-22;/h18H,6-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110033864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).