4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide

C36H42FN3O2 — CID 134567297

IUPAC4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide
SMILES[H]/N=C(/c1ccc(CCC2CC3CC(O)C34CCC24)cc1)c1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2F)ccc1N
InChIInChI=1S/C36H42FN3O2/c1-21(2)17-32(27-5-3-4-6-30(27)37)40-35(42)25-13-14-31(38)28(19-25)34(39)23-10-7-22(8-11-23)9-12-24-18-26-20-33(41)36(26)16-15-29(24)36/h3-8,10-11,13-14,19,21,24,26,29,32-33,39,41H,9,12,15-18,20,38H2,1-2H3,(H,40,42)/b39-34-/t24?,26?,29?,32-,33?,36?/m0/s1
InChIKeyIIDCJORVAXVQIM-KDLZJHFUSA-N
MW567.75 g/mol
LogP7.07
Rot. Bonds10

About 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide

4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide (PubChem CID 134567297) has the molecular formula C36H42FN3O2 and a molecular weight of 567.75 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide
PubChem CID134567297
Molecular FormulaC36H42FN3O2
Molecular Weight567.75 g/mol
Exact Mass567.33
IUPAC Name4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide
SMILES[H]/N=C(/c1ccc(CCC2CC3CC(O)C34CCC24)cc1)c1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2F)ccc1N
InChIInChI=1S/C36H42FN3O2/c1-21(2)17-32(27-5-3-4-6-30(27)37)40-35(42)25-13-14-31(38)28(19-25)34(39)23-10-7-22(8-11-23)9-12-24-18-26-20-33(41)36(26)16-15-29(24)36/h3-8,10-11,13-14,19,21,24,26,29,32-33,39,41H,9,12,15-18,20,38H2,1-2H3,(H,40,42)/b39-34-/t24?,26?,29?,32-,33?,36?/m0/s1
InChIKeyIIDCJORVAXVQIM-KDLZJHFUSA-N
XLogP7.07
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
CID 144602674
4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 134567319
4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 144602636
4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 144602657
4-amino-3-ethanimidoyl-N-(1-phenylpropyl)benzamide
CID 134567049
4-amino-N-(5-benzyl-1-methylpiperidin-3-yl)-3-(pyridine-4-carboximidoyl)benzamide
CID 88875593
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
CID 134567414
4-amino-N-[1-(2-fluorophenyl)ethyl]-3-methoxybenzamide
CID 104782521
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240
3-(4-amino-3-methanimidoylphenyl)-N-[1-(2-fluorophenyl)-3-hydroxypropyl]benzamide
CID 146208991

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide (CID 134567297) is 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide is [H]/N=C(/c1ccc(CCC2CC3CC(O)C34CCC24)cc1)c1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2F)ccc1N.
What is the InChIKey of 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide?
The InChIKey is IIDCJORVAXVQIM-KDLZJHFUSA-N. The full InChI is InChI=1S/C36H42FN3O2/c1-21(2)17-32(27-5-3-4-6-30(27)37)40-35(42)25-13-14-31(38)28(19-25)34(39)23-10-7-22(8-11-23)9-12-24-18-26-20-33(41)36(26)16-15-29(24)36/h3-8,10-11,13-14,19,21,24,26,29,32-33,39,41H,9,12,15-18,20,38H2,1-2H3,(H,40,42)/b39-34-/t24?,26?,29?,32-,33?,36?/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide?
4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide has a molecular weight of 567.75 g/mol, XLogP of 7.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-(2-fluorophenyl)-3-methylbutyl]-3-[4-[2-(9-hydroxy-5-tricyclo[5.2.0.01,4]nonanyl)ethyl]benzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).