N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide

C9H21N3O3 — CID 76911171

IUPACN'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide
SMILESCOCC(O)CN(C)CCCC(N)=NO
InChIInChI=1S/C9H21N3O3/c1-12(6-8(13)7-15-2)5-3-4-9(10)11-14/h8,13-14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyLCLXZJKQNKZTAW-UHFFFAOYSA-N
MW219.28 g/mol
LogP-0.55
Rot. Bonds8

About N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide

N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide (PubChem CID 76911171) has the molecular formula C9H21N3O3 and a molecular weight of 219.28 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide
PubChem CID76911171
Molecular FormulaC9H21N3O3
Molecular Weight219.28 g/mol
Exact Mass219.16
IUPAC NameN'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide
SMILESCOCC(O)CN(C)CCCC(N)=NO
InChIInChI=1S/C9H21N3O3/c1-12(6-8(13)7-15-2)5-3-4-9(10)11-14/h8,13-14H,3-7H2,1-2H3,(H2,10,11)
InChIKeyLCLXZJKQNKZTAW-UHFFFAOYSA-N
XLogP-0.55
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-0.55
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 N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide (CID 76911171) is N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide is COCC(O)CN(C)CCCC(N)=NO.
What is the InChIKey of N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide?
The InChIKey is LCLXZJKQNKZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3/c1-12(6-8(13)7-15-2)5-3-4-9(10)11-14/h8,13-14H,3-7H2,1-2H3,(H2,10,11).
What are the key properties of N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide?
N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide has a molecular weight of 219.28 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-hydroxy-3-methoxypropyl)-methylamino]butanimidamide is sourced from PubChem (CID 76911171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).