N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide

C20H24BrFIN5O — CID 111095125

IUPACN-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN5O.HI/c21-16-3-1-2-15(14-16)19(28)24-8-9-25-20(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h1-7,14H,8-13H2,(H2,23,25)(H,24,28);1H
InChIKeyCLYISVONLXOVSC-UHFFFAOYSA-N
MW576.25 g/mol
LogP3.07
Rot. Bonds5

About N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide

N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide (PubChem CID 111095125) has the molecular formula C20H24BrFIN5O and a molecular weight of 576.25 g/mol. Its IUPAC name is N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
PubChem CID111095125
Molecular FormulaC20H24BrFIN5O
Molecular Weight576.25 g/mol
Exact Mass575.02
IUPAC NameN-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN5O.HI/c21-16-3-1-2-15(14-16)19(28)24-8-9-25-20(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h1-7,14H,8-13H2,(H2,23,25)(H,24,28);1H
InChIKeyCLYISVONLXOVSC-UHFFFAOYSA-N
XLogP3.07
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.25
LogP ≤ 53.07
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-[3-[[amino(morpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094139
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31228874
N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094185
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095102
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 111075700
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide (CID 111095125) is N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide?
The InChIKey is CLYISVONLXOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O.HI/c21-16-3-1-2-15(14-16)19(28)24-8-9-25-20(23)27-12-10-26(11-13-27)18-6-4-17(22)5-7-18;/h1-7,14H,8-13H2,(H2,23,25)(H,24,28);1H.
What are the key properties of N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide?
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide has a molecular weight of 576.25 g/mol, XLogP of 3.07, 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-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide is sourced from PubChem (CID 111095125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).