N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide

C12H23N3O3 — CID 81130813

IUPACN'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CNCC2(O)CCOCC2)CC1)=NO
InChIInChI=1S/C12H23N3O3/c13-10(15-17)7-11(1-2-11)8-14-9-12(16)3-5-18-6-4-12/h14,16-17H,1-9H2,(H2,13,15)
InChIKeyAGXLVNBKIFDLOD-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.03
Rot. Bonds6

About N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide (PubChem CID 81130813) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide
PubChem CID81130813
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CNCC2(O)CCOCC2)CC1)=NO
InChIInChI=1S/C12H23N3O3/c13-10(15-17)7-11(1-2-11)8-14-9-12(16)3-5-18-6-4-12/h14,16-17H,1-9H2,(H2,13,15)
InChIKeyAGXLVNBKIFDLOD-UHFFFAOYSA-N
XLogP0.03
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.03
H-Bond Donors ≤ 54
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-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide (CID 81130813) is N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide is NC(CC1(CNCC2(O)CCOCC2)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide?
The InChIKey is AGXLVNBKIFDLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c13-10(15-17)7-11(1-2-11)8-14-9-12(16)3-5-18-6-4-12/h14,16-17H,1-9H2,(H2,13,15).
What are the key properties of N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide has a molecular weight of 257.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[[(4-hydroxyoxan-4-yl)methylamino]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 81130813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).