N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide

C14H21N3O4 — CID 106101834

IUPACN'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CNCC2(O)CCOC2)ccc1/C(N)=N/O
InChIInChI=1S/C14H21N3O4/c1-20-12-6-10(2-3-11(12)13(15)17-19)7-16-8-14(18)4-5-21-9-14/h2-3,6,16,18-19H,4-5,7-9H2,1H3,(H2,15,17)
InChIKeyIUEGCCLBOIYBCD-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.03
Rot. Bonds6

About N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide

N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide (PubChem CID 106101834) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
PubChem CID106101834
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1cc(CNCC2(O)CCOC2)ccc1/C(N)=N/O
InChIInChI=1S/C14H21N3O4/c1-20-12-6-10(2-3-11(12)13(15)17-19)7-16-8-14(18)4-5-21-9-14/h2-3,6,16,18-19H,4-5,7-9H2,1H3,(H2,15,17)
InChIKeyIUEGCCLBOIYBCD-UHFFFAOYSA-N
XLogP0.03
TPSA109.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848358
N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
CID 81130732
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
CID 106789955
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789636
N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
CID 106418421
N'-hydroxy-2-methoxy-4-[[[(E)-pent-3-enyl]amino]methyl]benzenecarboximidamide
CID 106789997

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide (CID 106101834) is N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide is COc1cc(CNCC2(O)CCOC2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is IUEGCCLBOIYBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-12-6-10(2-3-11(12)13(15)17-19)7-16-8-14(18)4-5-21-9-14/h2-3,6,16,18-19H,4-5,7-9H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide?
N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 295.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106101834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).