N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide

C23H32FN5O2 — CID 118370587

IUPACN'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
SMILESCN(N)/N=C(\N)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C23H32FN5O2/c1-28(26)27-22(25)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12,26H2,1H3,(H2,25,27)
InChIKeyHXVSAHYFNKLICT-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.42
Rot. Bonds5

About N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide

N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide (PubChem CID 118370587) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
PubChem CID118370587
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC NameN'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
SMILESCN(N)/N=C(\N)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C23H32FN5O2/c1-28(26)27-22(25)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12,26H2,1H3,(H2,25,27)
InChIKeyHXVSAHYFNKLICT-UHFFFAOYSA-N
XLogP1.42
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337278
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
CID 118370549
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337218
2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337341
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59337101
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(6-hydroxy-2-phenyl-2-adamantyl)ethanone
CID 59337331
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337332

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide (CID 118370587) is N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide is CN(N)/N=C(\N)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)C4O)C1.
What is the InChIKey of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
The InChIKey is HXVSAHYFNKLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-28(26)27-22(25)15-11-29(12-15)20(30)10-23(16-2-4-19(24)5-3-16)17-6-13-7-18(23)9-14(8-17)21(13)31/h2-5,13-15,17-18,21,31H,6-12,26H2,1H3,(H2,25,27).
What are the key properties of N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide?
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide has a molecular weight of 429.54 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide is sourced from PubChem (CID 118370587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).