N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C19H27FIN5O3 — CID 111302752

IUPACN-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-6-4-14(20)5-7-15)25-10-8-24(9-11-25)18(27)16-3-2-12-28-16;/h4-7,16H,2-3,8-13H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyURMFHKHNDOGVGF-UHFFFAOYSA-N
MW519.36 g/mol
LogP1.28
Rot. Bonds4

About N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111302752) has the molecular formula C19H27FIN5O3 and a molecular weight of 519.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111302752
Molecular FormulaC19H27FIN5O3
Molecular Weight519.36 g/mol
Exact Mass519.11
IUPAC NameN-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-6-4-14(20)5-7-15)25-10-8-24(9-11-25)18(27)16-3-2-12-28-16;/h4-7,16H,2-3,8-13H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyURMFHKHNDOGVGF-UHFFFAOYSA-N
XLogP1.28
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302895
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide
CID 109446869
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131911
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111302752) is N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is URMFHKHNDOGVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-6-4-14(20)5-7-15)25-10-8-24(9-11-25)18(27)16-3-2-12-28-16;/h4-7,16H,2-3,8-13H2,1H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 519.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111302752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).