N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C24H33FIN5O — CID 111148762

IUPACN-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C24H32FN5O.HI/c1-24(2,3)28-22(31)19-9-7-8-18(16-19)17-27-23(26-4)30-14-12-29(13-15-30)21-11-6-5-10-20(21)25;/h5-11,16H,12-15,17H2,1-4H3,(H,26,27)(H,28,31);1H
InChIKeyQBFCKZRSQKHXBP-UHFFFAOYSA-N
MW553.46 g/mol
LogP3.87
Rot. Bonds4

About N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111148762) has the molecular formula C24H33FIN5O and a molecular weight of 553.46 g/mol. Its IUPAC name is N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111148762
Molecular FormulaC24H33FIN5O
Molecular Weight553.46 g/mol
Exact Mass553.17
IUPAC NameN-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C24H32FN5O.HI/c1-24(2,3)28-22(31)19-9-7-8-18(16-19)17-27-23(26-4)30-14-12-29(13-15-30)21-11-6-5-10-20(21)25;/h5-11,16H,12-15,17H2,1-4H3,(H,26,27)(H,28,31);1H
InChIKeyQBFCKZRSQKHXBP-UHFFFAOYSA-N
XLogP3.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 53.87
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-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 110984885
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109453905
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109481562
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111148762) is N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is QBFCKZRSQKHXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O.HI/c1-24(2,3)28-22(31)19-9-7-8-18(16-19)17-27-23(26-4)30-14-12-29(13-15-30)21-11-6-5-10-20(21)25;/h5-11,16H,12-15,17H2,1-4H3,(H,26,27)(H,28,31);1H.
What are the key properties of N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 553.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111148762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).