N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide

C15H21N3O2 — CID 114482975

IUPACN'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CC2CCC(C1)O2
InChIInChI=1S/C15H21N3O2/c1-10-6-11(15(16)17-19)2-3-12(10)7-18-8-13-4-5-14(9-18)20-13/h2-3,6,13-14,19H,4-5,7-9H2,1H3,(H2,16,17)
InChIKeyVMNVDHPJJLCDBG-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.45
Rot. Bonds3

About N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide

N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide (PubChem CID 114482975) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
PubChem CID114482975
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CC2CCC(C1)O2
InChIInChI=1S/C15H21N3O2/c1-10-6-11(15(16)17-19)2-3-12(10)7-18-8-13-4-5-14(9-18)20-13/h2-3,6,13-14,19H,4-5,7-9H2,1H3,(H2,16,17)
InChIKeyVMNVDHPJJLCDBG-UHFFFAOYSA-N
XLogP1.45
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
N'-hydroxy-3-methyl-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 114482438
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483161
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482998
N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 114482620
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide (CID 114482975) is N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN1CC2CCC(C1)O2.
What is the InChIKey of N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The InChIKey is VMNVDHPJJLCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-6-11(15(16)17-19)2-3-12(10)7-18-8-13-4-5-14(9-18)20-13/h2-3,6,13-14,19H,4-5,7-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide has a molecular weight of 275.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 114482975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).