N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide

C12H25N3O2 — CID 76919559

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

About N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide

N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide (PubChem CID 76919559) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide
PubChem CID76919559
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide
SMILESCCN(C(=O)C(CC)(CC)C(N)=NO)C(C)C
InChIInChI=1S/C12H25N3O2/c1-6-12(7-2,10(13)14-17)11(16)15(8-3)9(4)5/h9,17H,6-8H2,1-5H3,(H2,13,14)
InChIKeyGOKFGPIAJYNYED-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,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide?
The IUPAC name of N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide (CID 76919559) is N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide.
What is the SMILES notation for N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide?
The canonical SMILES for N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide is CCN(C(=O)C(CC)(CC)C(N)=NO)C(C)C.
What is the InChIKey of N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide?
The InChIKey is GOKFGPIAJYNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-6-12(7-2,10(13)14-17)11(16)15(8-3)9(4)5/h9,17H,6-8H2,1-5H3,(H2,13,14).
What are the key properties of N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide?
N,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide 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,2-diethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 76919559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).