N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C12H25N3O2 — CID 76919364

IUPACN-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C)N(C)C(=O)C(CC)(CC)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-9(4)15(5)11(16)12(7-2,8-3)10(13)14-17/h9,17H,6-8H2,1-5H3,(H2,13,14)
InChIKeyVOLNCCZODSIPJC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.80
Rot. Bonds6

About N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 76919364) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID76919364
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C)N(C)C(=O)C(CC)(CC)C(N)=NO
InChIInChI=1S/C12H25N3O2/c1-6-9(4)15(5)11(16)12(7-2,8-3)10(13)14-17/h9,17H,6-8H2,1-5H3,(H2,13,14)
InChIKeyVOLNCCZODSIPJC-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 76919364) is N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(C)N(C)C(=O)C(CC)(CC)C(N)=NO.
What is the InChIKey of N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is VOLNCCZODSIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-6-9(4)15(5)11(16)12(7-2,8-3)10(13)14-17/h9,17H,6-8H2,1-5H3,(H2,13,14).
What are the key properties of N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 243.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is sourced from PubChem (CID 76919364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).