4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide

C16H25N3O — CID 81277739

IUPAC4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(N2CCCC(C)(C)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C16H25N3O/c1-12-11-13(5-6-14(12)15(17)18-20)19-9-4-7-16(2,3)8-10-19/h5-6,11,20H,4,7-10H2,1-3H3,(H2,17,18)
InChIKeyNKQXXGNQNXMROT-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.11
Rot. Bonds2

About 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide

4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide (PubChem CID 81277739) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
PubChem CID81277739
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(N2CCCC(C)(C)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C16H25N3O/c1-12-11-13(5-6-14(12)15(17)18-20)19-9-4-7-16(2,3)8-10-19/h5-6,11,20H,4,7-10H2,1-3H3,(H2,17,18)
InChIKeyNKQXXGNQNXMROT-UHFFFAOYSA-N
XLogP3.11
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.11
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

N'-hydroxy-4-(3-hydroxypiperidin-1-yl)-2-methylbenzenecarboximidamide
CID 81278183
N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 81273838
5-(4,4-dimethylazepan-1-yl)-2-methylaniline
CID 65283379
2-(4,4-dimethylazepan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77064459
N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
CID 81273727
N'-hydroxy-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzenecarboximidamide
CID 81278035
2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
CID 77064472
N'-hydroxy-2-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 81277575
5-(4,4-dimethylpiperidin-1-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136990631
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
4-(azocan-1-yl)-2-methylbenzenecarboximidamide
CID 81279161
1-(4-carbamoyl-3-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 81274508

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide (CID 81277739) is 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide is Cc1cc(N2CCCC(C)(C)CC2)ccc1/C(N)=N/O.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide?
The InChIKey is NKQXXGNQNXMROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-11-13(5-6-14(12)15(17)18-20)19-9-4-7-16(2,3)8-10-19/h5-6,11,20H,4,7-10H2,1-3H3,(H2,17,18).
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide?
4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide has a molecular weight of 275.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81277739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).