N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

C17H27N3O — CID 81273838

IUPACN'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCc1cc(N2CCCC(C(C)C)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C17H27N3O/c1-12(2)14-5-4-9-20(10-8-14)15-6-7-16(13(3)11-15)17(18)19-21/h6-7,11-12,14,21H,4-5,8-10H2,1-3H3,(H2,18,19)
InChIKeyUSWRDZNHMVHOMV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.35
Rot. Bonds3

About N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (PubChem CID 81273838) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
PubChem CID81273838
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCc1cc(N2CCCC(C(C)C)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C17H27N3O/c1-12(2)14-5-4-9-20(10-8-14)15-6-7-16(13(3)11-15)17(18)19-21/h6-7,11-12,14,21H,4-5,8-10H2,1-3H3,(H2,18,19)
InChIKeyUSWRDZNHMVHOMV-UHFFFAOYSA-N
XLogP3.35
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.35
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

2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
N'-hydroxy-4-(3-hydroxypiperidin-1-yl)-2-methylbenzenecarboximidamide
CID 81278183
4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277739
N'-hydroxy-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzenecarboximidamide
CID 81278035
N'-hydroxy-2-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 81277575
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 77024723
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802
2-chloro-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625693
N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
CID 81273727
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol
CID 78992796

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (CID 81273838) is N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is Cc1cc(N2CCCC(C(C)C)CC2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The InChIKey is USWRDZNHMVHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)14-5-4-9-20(10-8-14)15-6-7-16(13(3)11-15)17(18)19-21/h6-7,11-12,14,21H,4-5,8-10H2,1-3H3,(H2,18,19).
What are the key properties of N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide has a molecular weight of 289.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 81273838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).