2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide

C13H27N3O2 — CID 113287774

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
SMILESCC(C)CCCCNC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-9(2)7-5-6-8-15-13(17)11(10(3)4)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyWNEXALOLSUOTQM-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.95
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide (PubChem CID 113287774) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
PubChem CID113287774
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
SMILESCC(C)CCCCNC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-9(2)7-5-6-8-15-13(17)11(10(3)4)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyWNEXALOLSUOTQM-UHFFFAOYSA-N
XLogP1.95
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-(N'-hydroxycarbamimidoyl)-N-[3-(methanesulfonamido)propyl]-3-methylbutanamide
CID 106341703
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925990
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76924898
2-(methylamino)-N-(5-methylhexyl)butanediamide
CID 146635024
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
CID 76925756
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
1-(N'-hydroxycarbamimidoyl)-N-(5-methylhexyl)cyclopropane-1-carboxamide
CID 115326796

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide (CID 113287774) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide is CC(C)CCCCNC(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide?
The InChIKey is WNEXALOLSUOTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-9(2)7-5-6-8-15-13(17)11(10(3)4)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide has a molecular weight of 257.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide is sourced from PubChem (CID 113287774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).