N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide

C16H25N3O — CID 114482620

IUPACN'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CCCCCC1C
InChIInChI=1S/C16H25N3O/c1-12-10-14(16(17)18-20)7-8-15(12)11-19-9-5-3-4-6-13(19)2/h7-8,10,13,20H,3-6,9,11H2,1-2H3,(H2,17,18)
InChIKeyYBPLKRBROMULPC-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.85
Rot. Bonds3

About N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide (PubChem CID 114482620) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
PubChem CID114482620
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CCCCCC1C
InChIInChI=1S/C16H25N3O/c1-12-10-14(16(17)18-20)7-8-15(12)11-19-9-5-3-4-6-13(19)2/h7-8,10,13,20H,3-6,9,11H2,1-2H3,(H2,17,18)
InChIKeyYBPLKRBROMULPC-UHFFFAOYSA-N
XLogP2.85
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483161
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
CID 114482975
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
N'-hydroxy-2-methoxy-5-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 77065911
4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
N'-hydroxy-3-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 54882615
3-chloro-4-[(2,4-dimethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666917
4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76936229
N'-hydroxy-3-methyl-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 114482438
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide (CID 114482620) is N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN1CCCCCC1C.
What is the InChIKey of N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide?
The InChIKey is YBPLKRBROMULPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-10-14(16(17)18-20)7-8-15(12)11-19-9-5-3-4-6-13(19)2/h7-8,10,13,20H,3-6,9,11H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide has a molecular weight of 275.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 114482620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).