N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide

C21H24FN5O3 — CID 126808335

IUPACN-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide
SMILESNC(=NO)C1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c22-14-8-10-15(11-9-14)24-21(29)16-5-1-2-6-17(16)25-19(28)13-27-12-4-3-7-18(27)20(23)26-30/h1-2,5-6,8-11,18,30H,3-4,7,12-13H2,(H2,23,26)(H,24,29)(H,25,28)
InChIKeyAUDBFWVIYOZAOF-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.62
Rot. Bonds6

About N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide

N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide (PubChem CID 126808335) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide
PubChem CID126808335
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC NameN-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide
SMILESNC(=NO)C1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c22-14-8-10-15(11-9-14)24-21(29)16-5-1-2-6-17(16)25-19(28)13-27-12-4-3-7-18(27)20(23)26-30/h1-2,5-6,8-11,18,30H,3-4,7,12-13H2,(H2,23,26)(H,24,29)(H,25,28)
InChIKeyAUDBFWVIYOZAOF-UHFFFAOYSA-N
XLogP2.62
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide
CID 40813358
N-(4-fluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 8976718
N-(4-fluorophenyl)-2-[[2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 8976713
ethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 26629566
(2S)-1-[2-(2-acetylanilino)-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 51725831
methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663661
1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563162
2-[[2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 36876914
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
N-cyclopentyl-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]benzamide
CID 46800658
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
N-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583353

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide (CID 126808335) is N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide is NC(=NO)C1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide?
The InChIKey is AUDBFWVIYOZAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-14-8-10-15(11-9-14)24-21(29)16-5-1-2-6-17(16)25-19(28)13-27-12-4-3-7-18(27)20(23)26-30/h1-2,5-6,8-11,18,30H,3-4,7,12-13H2,(H2,23,26)(H,24,29)(H,25,28).
What are the key properties of N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide?
N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide has a molecular weight of 413.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 126808335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).