N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide

C15H23N3O3 — CID 106789382

IUPACN'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
SMILESCOc1cc(CN2CCCOC(C)C2)ccc1/C(N)=N/O
InChIInChI=1S/C15H23N3O3/c1-11-9-18(6-3-7-21-11)10-12-4-5-13(15(16)17-19)14(8-12)20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H2,16,17)
InChIKeyJQPDIIPEJXXBGA-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.40
Rot. Bonds4

About N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide

N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide (PubChem CID 106789382) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
PubChem CID106789382
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
SMILESCOc1cc(CN2CCCOC(C)C2)ccc1/C(N)=N/O
InChIInChI=1S/C15H23N3O3/c1-11-9-18(6-3-7-21-11)10-12-4-5-13(15(16)17-19)14(8-12)20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H2,16,17)
InChIKeyJQPDIIPEJXXBGA-UHFFFAOYSA-N
XLogP1.40
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

N'-hydroxy-2-methoxy-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 106789290
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790134
N'-hydroxy-2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 106789288
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789334
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 76994225
N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
CID 77065748
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide (CID 106789382) is N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide is COc1cc(CN2CCCOC(C)C2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The InChIKey is JQPDIIPEJXXBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-9-18(6-3-7-21-11)10-12-4-5-13(15(16)17-19)14(8-12)20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 106789382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).