N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide

C13H26N4O3 — CID 104870496

IUPACN-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NC(C)CC(N)=O)C(N)=NO
InChIInChI=1S/C13H26N4O3/c1-4-6-13(7-5-2,11(15)17-20)12(19)16-9(3)8-10(14)18/h9,20H,4-8H2,1-3H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyXYCLAUDAIVSXHF-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.70
Rot. Bonds9

About N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide

N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide (PubChem CID 104870496) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
PubChem CID104870496
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NC(C)CC(N)=O)C(N)=NO
InChIInChI=1S/C13H26N4O3/c1-4-6-13(7-5-2,11(15)17-20)12(19)16-9(3)8-10(14)18/h9,20H,4-8H2,1-3H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyXYCLAUDAIVSXHF-UHFFFAOYSA-N
XLogP0.70
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.70
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

N-[1-(diethylamino)propan-2-yl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76929727
2-(N'-hydroxycarbamimidoyl)-2-propyl-N-(2,3,3-trimethylbutyl)pentanamide
CID 83142236
N-[2-(dimethylamino)propyl]-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 76928663
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylpentan-3-yl)butanamide
CID 76921401
N-[4-(dimethylamino)butan-2-yl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921205
2-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]-2-propylpentanamide
CID 104877299
2-(N'-hydroxycarbamimidoyl)-N-(3-propoxypropyl)-2-propylpentanamide
CID 82942363
2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide
CID 104864779
3-[(3-amino-3-hydroxyiminopropanoyl)amino]butanamide
CID 104870493
2-(N'-hydroxycarbamimidoyl)-N-(4-hydroxycyclohexyl)-2-propylpentanamide
CID 76924998
N-(2-cyclobutylethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104864532
2-(N'-hydroxycarbamimidoyl)-N-(4-iodophenyl)-2-propylpentanamide
CID 76925270

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide (CID 104870496) is N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NC(C)CC(N)=O)C(N)=NO.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The InChIKey is XYCLAUDAIVSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-4-6-13(7-5-2,11(15)17-20)12(19)16-9(3)8-10(14)18/h9,20H,4-8H2,1-3H3,(H2,14,18)(H2,15,17)(H,16,19).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide has a molecular weight of 286.38 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide is sourced from PubChem (CID 104870496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).