3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide

C17H27N3O — CID 77064506

IUPAC3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide
SMILESCC1(C)CCCN(C(CC(N)=NO)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-17(2)9-6-11-20(12-10-17)15(13-16(18)19-21)14-7-4-3-5-8-14/h3-5,7-8,15,21H,6,9-13H2,1-2H3,(H2,18,19)
InChIKeyFYPSXKARWIULLJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.38
Rot. Bonds4

About 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide

3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide (PubChem CID 77064506) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide
PubChem CID77064506
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide
SMILESCC1(C)CCCN(C(CC(N)=NO)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-17(2)9-6-11-20(12-10-17)15(13-16(18)19-21)14-7-4-3-5-8-14/h3-5,7-8,15,21H,6,9-13H2,1-2H3,(H2,18,19)
InChIKeyFYPSXKARWIULLJ-UHFFFAOYSA-N
XLogP3.38
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.38
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-3-phenyl-3-thiomorpholin-4-ylpropanimidamide
CID 55117730
N'-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949092
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
CID 76981291
N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropanimidamide
CID 112625722
N'-hydroxy-3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949180
3-(3-ethyl-4-methylpiperazin-1-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 77000776
2-(4,4-dimethylazepan-1-yl)-2-(4-methoxyphenyl)ethanamine
CID 65283416
3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
CID 65281338
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
N-[2-(4,4-dimethylpiperidin-1-yl)-2-phenylethyl]propan-1-amine
CID 62930999
3-[(2,2-dimethylcyclopentyl)amino]-N'-hydroxy-3-phenylpropanimidamide
CID 79878175
3-(3-ethylmorpholin-4-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 76949126

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide (CID 77064506) is 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide is CC1(C)CCCN(C(CC(N)=NO)c2ccccc2)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The InChIKey is FYPSXKARWIULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2)9-6-11-20(12-10-17)15(13-16(18)19-21)14-7-4-3-5-8-14/h3-5,7-8,15,21H,6,9-13H2,1-2H3,(H2,18,19).
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide has a molecular weight of 289.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide is sourced from PubChem (CID 77064506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).