N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

C11H13BrClN3O2 — CID 76924610

IUPACN-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc(Br)cc1Cl)C(N)=NO
InChIInChI=1S/C11H13BrClN3O2/c1-2-7(10(14)16-18)11(17)15-9-4-3-6(12)5-8(9)13/h3-5,7,18H,2H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHMOPSMSRPMYXIO-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.81
Rot. Bonds4

About N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76924610) has the molecular formula C11H13BrClN3O2 and a molecular weight of 334.60 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76924610
Molecular FormulaC11H13BrClN3O2
Molecular Weight334.60 g/mol
Exact Mass332.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc(Br)cc1Cl)C(N)=NO
InChIInChI=1S/C11H13BrClN3O2/c1-2-7(10(14)16-18)11(17)15-9-4-3-6(12)5-8(9)13/h3-5,7,18H,2H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHMOPSMSRPMYXIO-UHFFFAOYSA-N
XLogP2.81
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.81
H-Bond Donors ≤ 53
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-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
CID 55132834
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
(4-bromo-2-chlorophenyl)urea
CID 60759349
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76924610) is N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)Nc1ccc(Br)cc1Cl)C(N)=NO.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is HMOPSMSRPMYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O2/c1-2-7(10(14)16-18)11(17)15-9-4-3-6(12)5-8(9)13/h3-5,7,18H,2H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 334.60 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76924610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).