2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide

C11H23N3O3 — CID 76923555

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide
SMILESCCC(C(=O)N(CCCO)C(C)C)C(N)=NO
InChIInChI=1S/C11H23N3O3/c1-4-9(10(12)13-17)11(16)14(8(2)3)6-5-7-15/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13)
InChIKeyBPIBBZYLJGEYPJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.38
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide (PubChem CID 76923555) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide
PubChem CID76923555
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide
SMILESCCC(C(=O)N(CCCO)C(C)C)C(N)=NO
InChIInChI=1S/C11H23N3O3/c1-4-9(10(12)13-17)11(16)14(8(2)3)6-5-7-15/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13)
InChIKeyBPIBBZYLJGEYPJ-UHFFFAOYSA-N
XLogP0.38
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.38
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-(3-hydroxypropyl)-N-propan-2-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide (CID 76923555) is 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide is CCC(C(=O)N(CCCO)C(C)C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide?
The InChIKey is BPIBBZYLJGEYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-4-9(10(12)13-17)11(16)14(8(2)3)6-5-7-15/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide has a molecular weight of 245.32 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(3-hydroxypropyl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 76923555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).