N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H27N3O2 — CID 77055856

IUPACN-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCC(CC)(CC)NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-6-13(7-2,8-3)15-12(17)10(9(4)5)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyZZOYPEHCRLWOFE-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.09
Rot. Bonds7

About N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 77055856) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID77055856
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCC(CC)(CC)NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-6-13(7-2,8-3)15-12(17)10(9(4)5)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyZZOYPEHCRLWOFE-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.09
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-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76924898
N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925990
N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
N-cyclohexyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925273
N-(1-cyclohexylpropyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76943287
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
CID 63831085
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
N'-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]propanimidamide
CID 77028871
N-(3-ethylpentan-3-yl)-2-sulfanylpropanamide
CID 107031126

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 77055856) is N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CCC(CC)(CC)NC(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is ZZOYPEHCRLWOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-13(7-2,8-3)15-12(17)10(9(4)5)11(14)16-18/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 257.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 77055856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).