[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium

C29H36FN4O3+ — CID 142804537

IUPAC[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(C(=O)NO)ccc1N1CCN(CCCC(c2ccc(C)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O3/c1-21-5-7-22(8-6-21)26(23-9-12-25(30)13-10-23)4-3-15-33-16-18-34(19-17-33)28-14-11-24(29(35)31-36)20-27(28)32-37-2/h5-14,20,26,32,36H,3-4,15-19H2,1-2H3,(H,31,35)/p+1
InChIKeyKKRGWCZYRCPZCF-UHFFFAOYSA-O
MW507.63 g/mol
LogP3.74
Rot. Bonds10

About [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium

[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium (PubChem CID 142804537) has the molecular formula C29H36FN4O3+ and a molecular weight of 507.63 g/mol. Its IUPAC name is [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium.

Molecular Properties

Compound Name[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium
PubChem CID142804537
Molecular FormulaC29H36FN4O3+
Molecular Weight507.63 g/mol
Exact Mass507.28
IUPAC Name[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(C(=O)NO)ccc1N1CCN(CCCC(c2ccc(C)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O3/c1-21-5-7-22(8-6-21)26(23-9-12-25(30)13-10-23)4-3-15-33-16-18-34(19-17-33)28-14-11-24(29(35)31-36)20-27(28)32-37-2/h5-14,20,26,32,36H,3-4,15-19H2,1-2H3,(H,31,35)/p+1
InChIKeyKKRGWCZYRCPZCF-UHFFFAOYSA-O
XLogP3.74
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Azd-2327
CID 11525765
N-(2-amino-5-phenylphenyl)-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 24746277
N-(2-aminophenyl)-4-(1-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-4-yl)benzamide
CID 25023856
N-(2-amino-5-phenylphenyl)-4-{2,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218554
N-(2-amino-5-phenylphenyl)-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218563
4-{[4-(acetylamino)phenyl][1-(4-fluorobenzyl)piperidin 4 ylidene]methyl}-N,N-diethylbenzamide
CID 11283686
N-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192
N-(2-aminophenyl)-4-(1-{[4-(ethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25010550
N-(2-aminophenyl)-4-(1-benzylpiperidin-4-yl)benzamide
CID 25023853
N-(2-aminophenyl)-4-(1-{[4-(dimethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023857
N-(2-aminophenyl)-4-(1-{[4-(methylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
CID 25023859
N-[2-amino-5-(2-fluorophenyl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218557

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The IUPAC name of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium (CID 142804537) is [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium.
What is the SMILES notation for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The canonical SMILES for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium is CO[NH2+]c1cc(C(=O)NO)ccc1N1CCN(CCCC(c2ccc(C)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The InChIKey is KKRGWCZYRCPZCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35FN4O3/c1-21-5-7-22(8-6-21)26(23-9-12-25(30)13-10-23)4-3-15-33-16-18-34(19-17-33)28-14-11-24(29(35)31-36)20-27(28)32-37-2/h5-14,20,26,32,36H,3-4,15-19H2,1-2H3,(H,31,35)/p+1.
What are the key properties of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium has a molecular weight of 507.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium is sourced from PubChem (CID 142804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).