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

C29H33F2N5O4 — CID 143897063

IUPACN-(1-amino-1-oxopropan-2-yl)-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)C(N)=O)c1
InChIInChI=1S/C17H18N4O3.C12H15F2NO/c1-10(16(19)23)20-17(24)11-3-2-4-13(7-11)21-15-6-5-14(22)8-12(15)9-18;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h2-10,18,21-22H,1H3,(H2,19,23)(H,20,24);3-7,9H,8H2,1-2H3,(H,15,16)/b18-9+;
InChIKeyVQIIBICRSMJTGK-WUBZALIBSA-N
MW553.61 g/mol
LogP4.13
Rot. Bonds10

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

N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide (PubChem CID 143897063) has the molecular formula C29H33F2N5O4 and a molecular weight of 553.61 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
PubChem CID143897063
Molecular FormulaC29H33F2N5O4
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-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)C(N)=O)c1
InChIInChI=1S/C17H18N4O3.C12H15F2NO/c1-10(16(19)23)20-17(24)11-3-2-4-13(7-11)21-15-6-5-14(22)8-12(15)9-18;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h2-10,18,21-22H,1H3,(H2,19,23)(H,20,24);3-7,9H,8H2,1-2H3,(H,15,16)/b18-9+;
InChIKeyVQIIBICRSMJTGK-WUBZALIBSA-N
XLogP4.13
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 54.13
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-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897058
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
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-hydroxybenzamide
CID 171390389
N-(1-amino-1-oxopropan-2-yl)-3-(methoxymethyl)benzamide
CID 134045690
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
CID 43545835
3,3,3-trifluoro-2-hydroxy-N-[1-(3-hydroxyphenyl)propan-2-yl]-2-methylpropanamide
CID 171697825
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
2-amino-3,3,3-trifluoro-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 79810676
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide (CID 143897063) is N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-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)C(N)=O)c1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
The InChIKey is VQIIBICRSMJTGK-WUBZALIBSA-N. The full InChI is InChI=1S/C17H18N4O3.C12H15F2NO/c1-10(16(19)23)20-17(24)11-3-2-4-13(7-11)21-15-6-5-14(22)8-12(15)9-18;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h2-10,18,21-22H,1H3,(H2,19,23)(H,20,24);3-7,9H,8H2,1-2H3,(H,15,16)/b18-9+;.
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide?
N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide has a molecular weight of 553.61 g/mol, XLogP of 4.13, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide is sourced from PubChem (CID 143897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).