N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

C13H17Cl2N3O2 — CID 76919932

IUPACN-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-8(14)5-9(15)7-10/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyCVELGKGNFJIOEG-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.48
Rot. Bonds5

About N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76919932) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76919932
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC NameN-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-8(14)5-9(15)7-10/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyCVELGKGNFJIOEG-UHFFFAOYSA-N
XLogP3.48
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.48
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-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107637397
N-(2,6-dichloro-3-methylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919299
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
CID 76920030
2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920553
N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292587
2-cyano-N-(3,5-dichlorophenyl)-2-methylbutanamide
CID 13475373
2,2,2-trichloro-N-(3,5-dichlorophenyl)acetamide
CID 4278652
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
CID 107654451
2-(N'-hydroxycarbamimidoyl)-N-(4-iodophenyl)-2-propylpentanamide
CID 76925270
2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920790

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76919932) is N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(N)=NO.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is CVELGKGNFJIOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-8(14)5-9(15)7-10/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 318.20 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).