N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

C22H28F2IN5O — CID 109450836

IUPACN-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C22H27F2N5O.HI/c1-25-22(26-10-9-21(30)27-16-17-5-3-2-4-6-17)29-13-11-28(12-14-29)20-15-18(23)7-8-19(20)24;/h2-8,15H,9-14,16H2,1H3,(H,25,26)(H,27,30);1H
InChIKeyCXMQNCQNYVJUQP-UHFFFAOYSA-N
MW543.40 g/mol
LogP2.99
Rot. Bonds6

About N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109450836) has the molecular formula C22H28F2IN5O and a molecular weight of 543.40 g/mol. Its IUPAC name is N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
PubChem CID109450836
Molecular FormulaC22H28F2IN5O
Molecular Weight543.40 g/mol
Exact Mass543.13
IUPAC NameN-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C22H27F2N5O.HI/c1-25-22(26-10-9-21(30)27-16-17-5-3-2-4-6-17)29-13-11-28(12-14-29)20-15-18(23)7-8-19(20)24;/h2-8,15H,9-14,16H2,1H3,(H,25,26)(H,27,30);1H
InChIKeyCXMQNCQNYVJUQP-UHFFFAOYSA-N
XLogP2.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109451299
N-benzyl-3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111209903
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 109451157
3-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109451109
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
N-benzyl-3-[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111154521
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (CID 109450836) is N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is CXMQNCQNYVJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O.HI/c1-25-22(26-10-9-21(30)27-16-17-5-3-2-4-6-17)29-13-11-28(12-14-29)20-15-18(23)7-8-19(20)24;/h2-8,15H,9-14,16H2,1H3,(H,25,26)(H,27,30);1H.
What are the key properties of N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 543.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109450836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).