2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide

C11H23N3O4 — CID 76923646

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C11H23N3O4/c1-4-5-9(10(12)13-17)11(16)14(2)6-8(15)7-18-3/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13)
InChIKeyVLFGSIVKARBLQP-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.39
Rot. Bonds8

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide (PubChem CID 76923646) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide
PubChem CID76923646
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C11H23N3O4/c1-4-5-9(10(12)13-17)11(16)14(2)6-8(15)7-18-3/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13)
InChIKeyVLFGSIVKARBLQP-UHFFFAOYSA-N
XLogP-0.39
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-3-methoxypropyl)-N-methylpentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide (CID 76923646) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide is CCCC(C(=O)N(C)CC(O)COC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide?
The InChIKey is VLFGSIVKARBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4/c1-4-5-9(10(12)13-17)11(16)14(2)6-8(15)7-18-3/h8-9,15,17H,4-7H2,1-3H3,(H2,12,13).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide has a molecular weight of 261.32 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide is sourced from PubChem (CID 76923646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).