N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide

C34H35F2N5O4 — CID 143897058

IUPACN-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
SMILESCC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C22H20N4O3.C12H15F2NO/c23-13-16-12-18(27)9-10-19(16)25-17-8-4-7-15(11-17)22(29)26-20(21(24)28)14-5-2-1-3-6-14;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h1-13,20,23,25,27H,(H2,24,28)(H,26,29);3-7,9H,8H2,1-2H3,(H,15,16)/b23-13+;
InChIKeyDUKQZZKHWVQFBD-PUZWSPMBSA-N
MW615.68 g/mol
LogP5.48
Rot. Bonds11

About N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide

N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide (PubChem CID 143897058) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
PubChem CID143897058
Molecular FormulaC34H35F2N5O4
Molecular Weight615.68 g/mol
Exact Mass615.27
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
SMILESCC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C22H20N4O3.C12H15F2NO/c23-13-16-12-18(27)9-10-19(16)25-17-8-4-7-15(11-17)22(29)26-20(21(24)28)14-5-2-1-3-6-14;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h1-13,20,23,25,27H,(H2,24,28)(H,26,29);3-7,9H,8H2,1-2H3,(H,15,16)/b23-13+;
InChIKeyDUKQZZKHWVQFBD-PUZWSPMBSA-N
XLogP5.48
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897063
2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide
CID 143897084
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
3,3,3-trifluoro-2-hydroxy-N-[1-(3-hydroxyphenyl)propan-2-yl]-2-methylpropanamide
CID 171697825
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
2-amino-3,3,3-trifluoro-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 79810676
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
2-bromo-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 115649433
4-hydrazinyl-3-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 63212762

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide (CID 143897058) is N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide is CC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NC(C(N)=O)c2ccccc2)c1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The InChIKey is DUKQZZKHWVQFBD-PUZWSPMBSA-N. The full InChI is InChI=1S/C22H20N4O3.C12H15F2NO/c23-13-16-12-18(27)9-10-19(16)25-17-8-4-7-15(11-17)22(29)26-20(21(24)28)14-5-2-1-3-6-14;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h1-13,20,23,25,27H,(H2,24,28)(H,26,29);3-7,9H,8H2,1-2H3,(H,15,16)/b23-13+;.
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide has a molecular weight of 615.68 g/mol, XLogP of 5.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide is sourced from PubChem (CID 143897058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).