2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C21H39IN6O3 — CID 111519372

IUPAC2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C21H38N6O3.HI/c1-5-17(6-2)19-14-18(30-25-19)15-24-21(22-7-3)27-11-9-26(10-12-27)16-20(28)23-8-13-29-4;/h14,17H,5-13,15-16H2,1-4H3,(H,22,24)(H,23,28);1H
InChIKeyBOYKTMYCRGBMFU-UHFFFAOYSA-N
MW550.49 g/mol
LogP2.04
Rot. Bonds11

About 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111519372) has the molecular formula C21H39IN6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111519372
Molecular FormulaC21H39IN6O3
Molecular Weight550.49 g/mol
Exact Mass550.21
IUPAC Name2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C21H38N6O3.HI/c1-5-17(6-2)19-14-18(30-25-19)15-24-21(22-7-3)27-11-9-26(10-12-27)16-20(28)23-8-13-29-4;/h14,17H,5-13,15-16H2,1-4H3,(H,22,24)(H,23,28);1H
InChIKeyBOYKTMYCRGBMFU-UHFFFAOYSA-N
XLogP2.04
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511256
2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519392
2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111511780
2-[4-[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412201
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
2-[4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517513
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111501656
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111503653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111519372) is 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(CC(=O)NCCOC)CC1.I.
What is the InChIKey of 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is BOYKTMYCRGBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O3.HI/c1-5-17(6-2)19-14-18(30-25-19)15-24-21(22-7-3)27-11-9-26(10-12-27)16-20(28)23-8-13-29-4;/h14,17H,5-13,15-16H2,1-4H3,(H,22,24)(H,23,28);1H.
What are the key properties of 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111519372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).