N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide

C13H17ClIN3O2 — CID 107637397

IUPACN-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(Cl)cc1I)/C(N)=N/O
InChIInChI=1S/C13H17ClIN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOQHPUMMNWNSBTJ-UHFFFAOYSA-N
MW409.66 g/mol
LogP3.44
Rot. Bonds5

About N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide

N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide (PubChem CID 107637397) has the molecular formula C13H17ClIN3O2 and a molecular weight of 409.66 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
PubChem CID107637397
Molecular FormulaC13H17ClIN3O2
Molecular Weight409.66 g/mol
Exact Mass409.01
IUPAC NameN-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(Cl)cc1I)/C(N)=N/O
InChIInChI=1S/C13H17ClIN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOQHPUMMNWNSBTJ-UHFFFAOYSA-N
XLogP3.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 53.44
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': 'iodine', '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

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
CID 76920030
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919932
N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920553
2-amino-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107625511
2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
N-(4-chloro-2-iodophenyl)-2-methoxy-2-methylpropanamide
CID 103766777
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
5-(4-chloro-2-iodoanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 107635920
N-(2,6-dichloro-3-methylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919299
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932
3-amino-N-(5-chloro-2-fluorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919373

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide (CID 107637397) is N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide is CCC(CC)(C(=O)Nc1ccc(Cl)cc1I)/C(N)=N/O.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The InChIKey is OQHPUMMNWNSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClIN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide has a molecular weight of 409.66 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide is sourced from PubChem (CID 107637397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).