N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide

C14H21N3O2 — CID 76951613

IUPACN'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
SMILESCN(CC1CCCOC1)c1ccccc1C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-17(9-11-5-4-8-19-10-11)13-7-3-2-6-12(13)14(15)16-18/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H2,15,16)
InChIKeyQDRKAAHRDGWKSX-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.64
Rot. Bonds4

About N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide

N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide (PubChem CID 76951613) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
PubChem CID76951613
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
SMILESCN(CC1CCCOC1)c1ccccc1C(N)=NO
InChIInChI=1S/C14H21N3O2/c1-17(9-11-5-4-8-19-10-11)13-7-3-2-6-12(13)14(15)16-18/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H2,15,16)
InChIKeyQDRKAAHRDGWKSX-UHFFFAOYSA-N
XLogP1.64
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.64
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-4-methoxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 81296988
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
N'-hydroxy-4-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951558
3-chloro-N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739474
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]propan-1-ol
CID 112678972
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115546164
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
4-chloro-2-[cyclopentylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77002613
2-[(tert-butylamino)methyl]-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63713314
2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711689
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide (CID 76951613) is N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide is CN(CC1CCCOC1)c1ccccc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is QDRKAAHRDGWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-17(9-11-5-4-8-19-10-11)13-7-3-2-6-12(13)14(15)16-18/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide?
N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 263.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 76951613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).