2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide

C13H27N3O2 — CID 76919562

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide
SMILESCCCN(C(=O)C(CC)(CC)C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-6-9-16(10(4)5)12(17)13(7-2,8-3)11(14)15-18/h10,18H,6-9H2,1-5H3,(H2,14,15)
InChIKeyXPEOZZCMLHDNHM-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.19
Rot. Bonds7

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide (PubChem CID 76919562) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide
PubChem CID76919562
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide
SMILESCCCN(C(=O)C(CC)(CC)C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-6-9-16(10(4)5)12(17)13(7-2,8-3)11(14)15-18/h10,18H,6-9H2,1-5H3,(H2,14,15)
InChIKeyXPEOZZCMLHDNHM-UHFFFAOYSA-N
XLogP2.19
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.19
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 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide (CID 76919562) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide is CCCN(C(=O)C(CC)(CC)C(N)=NO)C(C)C.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide?
The InChIKey is XPEOZZCMLHDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-9-16(10(4)5)12(17)13(7-2,8-3)11(14)15-18/h10,18H,6-9H2,1-5H3,(H2,14,15).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide has a molecular weight of 257.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-propylbutanamide is sourced from PubChem (CID 76919562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).