N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide

C14H21N3O3 — CID 81130732

IUPACN'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C14H21N3O3/c15-13(17-19)12-3-1-2-11(8-12)9-16-10-14(18)4-6-20-7-5-14/h1-3,8,16,18-19H,4-7,9-10H2,(H2,15,17)
InChIKeyQDPRESBSCMLYDE-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.41
Rot. Bonds5

About N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 81130732) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID81130732
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C14H21N3O3/c15-13(17-19)12-3-1-2-11(8-12)9-16-10-14(18)4-6-20-7-5-14/h1-3,8,16,18-19H,4-7,9-10H2,(H2,15,17)
InChIKeyQDPRESBSCMLYDE-UHFFFAOYSA-N
XLogP0.41
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.41
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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Related Compounds

3-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzamide
CID 103848289
N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056880
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106101839
3-[[(3-chlorophenyl)methylamino]methyl]oxolan-3-ol
CID 115765990
N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056304
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 103645114
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106101834
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide (CID 81130732) is N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(CNCC2(O)CCOCC2)c1.
What is the InChIKey of N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is QDPRESBSCMLYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-13(17-19)12-3-1-2-11(8-12)9-16-10-14(18)4-6-20-7-5-14/h1-3,8,16,18-19H,4-7,9-10H2,(H2,15,17).
What are the key properties of N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 279.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 81130732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).