N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

C20H24ClFIN5O — CID 111075700

IUPACN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN5O.HI/c21-15-5-7-16(8-6-15)26-11-13-27(14-12-26)20(23)25-10-9-24-19(28)17-3-1-2-4-18(17)22;/h1-8H,9-14H2,(H2,23,25)(H,24,28);1H
InChIKeyLYYUTLPYMWUYHO-UHFFFAOYSA-N
MW531.80 g/mol
LogP2.96
Rot. Bonds5

About N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 111075700) has the molecular formula C20H24ClFIN5O and a molecular weight of 531.80 g/mol. Its IUPAC name is N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
PubChem CID111075700
Molecular FormulaC20H24ClFIN5O
Molecular Weight531.80 g/mol
Exact Mass531.07
IUPAC NameN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClFN5O.HI/c21-15-5-7-16(8-6-15)26-11-13-27(14-12-26)20(23)25-10-9-24-19(28)17-3-1-2-4-18(17)22;/h1-8H,9-14H2,(H2,23,25)(H,24,28);1H
InChIKeyLYYUTLPYMWUYHO-UHFFFAOYSA-N
XLogP2.96
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide
CID 111042840
N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 119118104
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
CID 111095125
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 111807772
3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111073388
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 111075700) is N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
The InChIKey is LYYUTLPYMWUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O.HI/c21-15-5-7-16(8-6-15)26-11-13-27(14-12-26)20(23)25-10-9-24-19(28)17-3-1-2-4-18(17)22;/h1-8H,9-14H2,(H2,23,25)(H,24,28);1H.
What are the key properties of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide?
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 531.80 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 111075700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).