2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide

C13H27N3O3 — CID 76923692

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CCO)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O3/c1-5-10(6-2)16(7-8-17)13(18)11(9(3)4)12(14)15-19/h9-11,17,19H,5-8H2,1-4H3,(H2,14,15)
InChIKeyCFZUHEFBFADWCB-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.01
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide (PubChem CID 76923692) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide
PubChem CID76923692
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CCO)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O3/c1-5-10(6-2)16(7-8-17)13(18)11(9(3)4)12(14)15-19/h9-11,17,19H,5-8H2,1-4H3,(H2,14,15)
InChIKeyCFZUHEFBFADWCB-UHFFFAOYSA-N
XLogP1.01
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide (CID 76923692) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide is CCC(CC)N(CCO)C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide?
The InChIKey is CFZUHEFBFADWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-10(6-2)16(7-8-17)13(18)11(9(3)4)12(14)15-19/h9-11,17,19H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide has a molecular weight of 273.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-3-methyl-N-pentan-3-ylbutanamide is sourced from PubChem (CID 76923692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).