4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide

C13H19N3O2 — CID 43332996

IUPAC4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H19N3O2/c1-3-11(4-2)15-13(17)10-7-5-9(6-8-10)12(14)16-18/h5-8,11,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDAEMJSZYKUVGFI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.70
Rot. Bonds5

About 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide

4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide (PubChem CID 43332996) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
PubChem CID43332996
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H19N3O2/c1-3-11(4-2)15-13(17)10-7-5-9(6-8-10)12(14)16-18/h5-8,11,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDAEMJSZYKUVGFI-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.70
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-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
CID 76947753
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
CID 77035835
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylpentan-3-yl)benzamide
CID 106330933
N-pentan-3-ylpyridine-4-carboxamide
CID 137320352
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907478
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
CID 107728912
N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
4-amino-N-hexan-3-ylbenzamide
CID 62094734
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
N-(1-aminobutan-2-yl)-4-propan-2-ylbenzamide
CID 63753720
N-butan-2-yl-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 76951882

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide?
The IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide (CID 43332996) is 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide?
The InChIKey is DAEMJSZYKUVGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-11(4-2)15-13(17)10-7-5-9(6-8-10)12(14)16-18/h5-8,11,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide?
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 43332996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).