N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C19H27FIN5O3 — CID 111302754

IUPACN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-5-2-4-14(20)12-15)25-9-7-24(8-10-25)18(27)16-6-3-11-28-16;/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyXXRWQVXNXMMZLM-UHFFFAOYSA-N
MW519.36 g/mol
LogP1.28
Rot. Bonds4

About N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111302754) has the molecular formula C19H27FIN5O3 and a molecular weight of 519.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111302754
Molecular FormulaC19H27FIN5O3
Molecular Weight519.36 g/mol
Exact Mass519.11
IUPAC NameN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-5-2-4-14(20)12-15)25-9-7-24(8-10-25)18(27)16-6-3-11-28-16;/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyXXRWQVXNXMMZLM-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-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302752
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[2-(3-fluoroanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 49336024
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111302098
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111302754) is N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is XXRWQVXNXMMZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3.HI/c1-21-19(22-13-17(26)23-15-5-2-4-14(20)12-15)25-9-7-24(8-10-25)18(27)16-6-3-11-28-16;/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(3-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-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111302754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).