2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C18H28BrFIN5O2 — CID 111977490

IUPAC2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C18H27BrFN5O2.HI/c1-21-18(23-12-14-3-4-15(19)11-16(14)20)25-8-6-24(7-9-25)13-17(26)22-5-10-27-2;/h3-4,11H,5-10,12-13H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyRHQGGTAQAYLZCL-UHFFFAOYSA-N
MW572.26 g/mol
LogP1.66
Rot. Bonds7

About 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111977490) has the molecular formula C18H28BrFIN5O2 and a molecular weight of 572.26 g/mol. Its IUPAC name is 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111977490
Molecular FormulaC18H28BrFIN5O2
Molecular Weight572.26 g/mol
Exact Mass571.05
IUPAC Name2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C18H27BrFN5O2.HI/c1-21-18(23-12-14-3-4-15(19)11-16(14)20)25-8-6-24(7-9-25)13-17(26)22-5-10-27-2;/h3-4,11H,5-10,12-13H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyRHQGGTAQAYLZCL-UHFFFAOYSA-N
XLogP1.66
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.26
LogP ≤ 51.66
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-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366648
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
N-(2-methoxyethyl)-2-[4-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 109403354
2-[4-[2-(4-bromophenyl)-2-methylpropanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78884059
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
N-(2-bromo-4-fluorophenyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 78894352
2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014572
2-[4-[N'-[2-(3,4-difluorophenyl)propyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111501656
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111977490) is 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCc1ccc(Br)cc1F)N1CCN(CC(=O)NCCOC)CC1.I.
What is the InChIKey of 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is RHQGGTAQAYLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN5O2.HI/c1-21-18(23-12-14-3-4-15(19)11-16(14)20)25-8-6-24(7-9-25)13-17(26)22-5-10-27-2;/h3-4,11H,5-10,12-13H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 572.26 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111977490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).