N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide

C13H17ClFN3O2 — CID 76911446

IUPACN-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=NO)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H17ClFN3O2/c1-8(2)18(6-5-12(16)17-20)13(19)10-7-9(14)3-4-11(10)15/h3-4,7-8,20H,5-6H2,1-2H3,(H2,16,17)
InChIKeyLZZWEPUSXOSIFN-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.47
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide

N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 76911446) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
PubChem CID76911446
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=NO)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H17ClFN3O2/c1-8(2)18(6-5-12(16)17-20)13(19)10-7-9(14)3-4-11(10)15/h3-4,7-8,20H,5-6H2,1-2H3,(H2,16,17)
InChIKeyLZZWEPUSXOSIFN-UHFFFAOYSA-N
XLogP2.47
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
5-chloro-N-ethyl-2-fluoro-N-propan-2-ylbenzamide
CID 61063559
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
CID 79975897
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-N-propan-2-ylthiophene-2-carboxamide
CID 54996374
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880057
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102811123
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2-fluoro-5-methylbenzamide
CID 76945662

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide (CID 76911446) is N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide is CC(C)N(CCC(N)=NO)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide?
The InChIKey is LZZWEPUSXOSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-8(2)18(6-5-12(16)17-20)13(19)10-7-9(14)3-4-11(10)15/h3-4,7-8,20H,5-6H2,1-2H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide?
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 301.75 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 76911446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).