N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H34FIN6O — CID 111498983

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C23H33FN6O.HI/c1-17-10-18(2)15-30(14-17)22(31)16-28-6-8-29(9-7-28)23(26-3)27-13-20-11-19(12-25)4-5-21(20)24;/h4-5,11,17-18H,6-10,13-16H2,1-3H3,(H,26,27);1H
InChIKeyASPJKLKVWRSOHK-UHFFFAOYSA-N
MW556.47 g/mol
LogP2.51
Rot. Bonds4

About N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111498983) has the molecular formula C23H34FIN6O and a molecular weight of 556.47 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111498983
Molecular FormulaC23H34FIN6O
Molecular Weight556.47 g/mol
Exact Mass556.18
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C23H33FN6O.HI/c1-17-10-18(2)15-30(14-17)22(31)16-28-6-8-29(9-7-28)23(26-3)27-13-20-11-19(12-25)4-5-21(20)24;/h4-5,11,17-18H,6-10,13-16H2,1-3H3,(H,26,27);1H
InChIKeyASPJKLKVWRSOHK-UHFFFAOYSA-N
XLogP2.51
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414690
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
CID 111992031
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111498901
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 9240761
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111498983) is N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(C#N)ccc1F)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.I.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ASPJKLKVWRSOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O.HI/c1-17-10-18(2)15-30(14-17)22(31)16-28-6-8-29(9-7-28)23(26-3)27-13-20-11-19(12-25)4-5-21(20)24;/h4-5,11,17-18H,6-10,13-16H2,1-3H3,(H,26,27);1H.
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111498983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).