3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide

C13H18N4O3 — CID 107811794

IUPAC3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide
SMILESCCC(C)(C(=O)Nc1cccc(C(N)=O)c1)/C(N)=N/O
InChIInChI=1S/C13H18N4O3/c1-3-13(2,11(15)17-20)12(19)16-9-6-4-5-8(7-9)10(14)18/h4-7,20H,3H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyJBDBWMXGLKNUPJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.89
Rot. Bonds5

About 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide

3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide (PubChem CID 107811794) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide
PubChem CID107811794
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide
SMILESCCC(C)(C(=O)Nc1cccc(C(N)=O)c1)/C(N)=N/O
InChIInChI=1S/C13H18N4O3/c1-3-13(2,11(15)17-20)12(19)16-9-6-4-5-8(7-9)10(14)18/h4-7,20H,3H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyJBDBWMXGLKNUPJ-UHFFFAOYSA-N
XLogP0.89
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.89
H-Bond Donors ≤ 54
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

3-[[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropanoyl]amino]benzamide
CID 107811795
N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292587
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]benzamide
CID 65269739
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 113270737
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]benzamide
CID 81411204
N-(2,5-dibromophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292758
3-[(2-hydroxy-2,3-dimethylbutyl)amino]benzamide
CID 114003701
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-2,2-dimethylbutanamide
CID 76953556

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide?
The IUPAC name of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide (CID 107811794) is 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide.
What is the SMILES notation for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide?
The canonical SMILES for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide is CCC(C)(C(=O)Nc1cccc(C(N)=O)c1)/C(N)=N/O.
What is the InChIKey of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide?
The InChIKey is JBDBWMXGLKNUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-13(2,11(15)17-20)12(19)16-9-6-4-5-8(7-9)10(14)18/h4-7,20H,3H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19).
What are the key properties of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide?
3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide has a molecular weight of 278.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide is sourced from PubChem (CID 107811794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).