N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide

C14H21N3O3 — CID 77065748

IUPACN'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CN2CCCOCC2)cc1C(N)=NO
InChIInChI=1S/C14H21N3O3/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16)
InChIKeyFDFOMDSGCAJTQO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.01
Rot. Bonds4

About N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide

N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide (PubChem CID 77065748) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
PubChem CID77065748
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CN2CCCOCC2)cc1C(N)=NO
InChIInChI=1S/C14H21N3O3/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16)
InChIKeyFDFOMDSGCAJTQO-UHFFFAOYSA-N
XLogP1.01
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.01
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-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide
CID 77065920
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065803
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
N'-hydroxy-2-methoxy-5-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 77065911
5-[(2,3-dimethylpiperidin-1-yl)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065866
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789334
N'-hydroxy-2-methoxy-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 106789290
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
CID 71190630
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide (CID 77065748) is N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide is COc1ccc(CN2CCCOCC2)cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide?
The InChIKey is FDFOMDSGCAJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide?
N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide has a molecular weight of 279.34 g/mol, XLogP of 1.01, 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-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 77065748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).