2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

C19H26FIN6O — CID 111498887

IUPAC2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C19H25FN6O.HI/c1-22-19(23-12-15-10-14(11-21)2-5-17(15)20)26-8-6-25(7-9-26)13-18(27)24-16-3-4-16;/h2,5,10,16H,3-4,6-9,12-13H2,1H3,(H,22,23)(H,24,27);1H
InChIKeyIEEMIWOHTMGAHX-UHFFFAOYSA-N
MW500.36 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111498887) has the molecular formula C19H26FIN6O and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
PubChem CID111498887
Molecular FormulaC19H26FIN6O
Molecular Weight500.36 g/mol
Exact Mass500.12
IUPAC Name2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C19H25FN6O.HI/c1-22-19(23-12-15-10-14(11-21)2-5-17(15)20)26-8-6-25(7-9-26)13-18(27)24-16-3-4-16;/h2,5,10,16H,3-4,6-9,12-13H2,1H3,(H,22,23)(H,24,27);1H
InChIKeyIEEMIWOHTMGAHX-UHFFFAOYSA-N
XLogP1.29
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 51.29
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-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498983
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
CID 111992031
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414690
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111518526
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111498901
2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 111984993
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111498902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (CID 111498887) is 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is C/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is IEEMIWOHTMGAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O.HI/c1-22-19(23-12-15-10-14(11-21)2-5-17(15)20)26-8-6-25(7-9-26)13-18(27)24-16-3-4-16;/h2,5,10,16H,3-4,6-9,12-13H2,1H3,(H,22,23)(H,24,27);1H.
What are the key properties of 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111498887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).