2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C21H34F2IN5O2 — CID 111501656

IUPAC2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C21H33F2N5O2.HI/c1-4-24-21(26-14-16(2)17-5-6-18(22)19(23)13-17)28-10-8-27(9-11-28)15-20(29)25-7-12-30-3;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,24,26)(H,25,29);1H
InChIKeyGNMOVMKLKZHCIX-UHFFFAOYSA-N
MW553.44 g/mol
LogP2.03
Rot. Bonds9

About 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111501656) has the molecular formula C21H34F2IN5O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111501656
Molecular FormulaC21H34F2IN5O2
Molecular Weight553.44 g/mol
Exact Mass553.17
IUPAC Name2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C21H33F2N5O2.HI/c1-4-24-21(26-14-16(2)17-5-6-18(22)19(23)13-17)28-10-8-27(9-11-28)15-20(29)25-7-12-30-3;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,24,26)(H,25,29);1H
InChIKeyGNMOVMKLKZHCIX-UHFFFAOYSA-N
XLogP2.03
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-hydroxypiperidine-1-carboximidamide;hydroiodide
CID 111500954
2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111503653
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
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'-(naphthalen-1-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412201
N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111500434
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 86929499
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
2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111501656) is 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(CC(=O)NCCOC)CC1.I.
What is the InChIKey of 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is GNMOVMKLKZHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N5O2.HI/c1-4-24-21(26-14-16(2)17-5-6-18(22)19(23)13-17)28-10-8-27(9-11-28)15-20(29)25-7-12-30-3;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,24,26)(H,25,29);1H.
What are the key properties of 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 553.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111501656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).