N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide

C11H14BrN3O3 — CID 107800557

IUPACN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C11H14BrN3O3/c1-2-18-6-10(16)14-9-5-7(12)3-4-8(9)11(13)15-17/h3-5,17H,2,6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyJYHHRIXYLDUSMY-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.52
Rot. Bonds5

About N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide (PubChem CID 107800557) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
PubChem CID107800557
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C11H14BrN3O3/c1-2-18-6-10(16)14-9-5-7(12)3-4-8(9)11(13)15-17/h3-5,17H,2,6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyJYHHRIXYLDUSMY-UHFFFAOYSA-N
XLogP1.52
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
CID 107800929
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
CID 114002745
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide?
The IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide (CID 107800557) is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide is CCOCC(=O)Nc1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide?
The InChIKey is JYHHRIXYLDUSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-2-18-6-10(16)14-9-5-7(12)3-4-8(9)11(13)15-17/h3-5,17H,2,6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide?
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide has a molecular weight of 316.16 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 107800557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).