N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide

C13H17F2N3O3 — CID 77036856

IUPACN-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide
SMILESNC(CCCCNC(=O)c1ccc(OC(F)F)cc1)=NO
InChIInChI=1S/C13H17F2N3O3/c14-13(15)21-10-6-4-9(5-7-10)12(19)17-8-2-1-3-11(16)18-20/h4-7,13,20H,1-3,8H2,(H2,16,18)(H,17,19)
InChIKeyXURMIXSDIBRIEQ-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.93
Rot. Bonds8

About N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide

N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide (PubChem CID 77036856) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide
PubChem CID77036856
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC NameN-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide
SMILESNC(CCCCNC(=O)c1ccc(OC(F)F)cc1)=NO
InChIInChI=1S/C13H17F2N3O3/c14-13(15)21-10-6-4-9(5-7-10)12(19)17-8-2-1-3-11(16)18-20/h4-7,13,20H,1-3,8H2,(H2,16,18)(H,17,19)
InChIKeyXURMIXSDIBRIEQ-UHFFFAOYSA-N
XLogP1.93
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
N-(4-cyanobutyl)-4-(difluoromethoxy)benzamide
CID 63284398
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
CID 77036928
N-[2-[(5-amino-5-hydroxyiminopentyl)amino]ethyl]-4-methylbenzamide
CID 77026876
N-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
N-(5-amino-5-hydroxyiminopentyl)-3-hydroxy-4-methoxybenzamide
CID 79733246
N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide
CID 76977754
N-(5-amino-5-hydroxyiminopentyl)quinoxaline-6-carboxamide
CID 77036760
4-[(5-amino-5-hydroxyiminopentyl)amino]benzamide
CID 77025709
4-(difluoromethoxy)-N-[3-(N-methylanilino)propyl]benzamide
CID 27746715

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide?
The IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide (CID 77036856) is N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide is NC(CCCCNC(=O)c1ccc(OC(F)F)cc1)=NO.
What is the InChIKey of N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide?
The InChIKey is XURMIXSDIBRIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-13(15)21-10-6-4-9(5-7-10)12(19)17-8-2-1-3-11(16)18-20/h4-7,13,20H,1-3,8H2,(H2,16,18)(H,17,19).
What are the key properties of N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide?
N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide has a molecular weight of 301.29 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 77036856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).