3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide

C14H21N3O — CID 24695733

IUPAC3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C14H21N3O/c15-14(16-18)13-7-5-6-12(10-13)11-17-8-3-1-2-4-9-17/h5-7,10,18H,1-4,8-9,11H2,(H2,15,16)
InChIKeyYTCFKUVMHUZUDS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.16
Rot. Bonds3

About 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide

3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 24695733) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID24695733
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C14H21N3O/c15-14(16-18)13-7-5-6-12(10-13)11-17-8-3-1-2-4-9-17/h5-7,10,18H,1-4,8-9,11H2,(H2,15,16)
InChIKeyYTCFKUVMHUZUDS-UHFFFAOYSA-N
XLogP2.16
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.16
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-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24694925
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
3-[(4,4-diethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76986732
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
CID 116634961
2-[(Z)-[amino-[3-(piperidin-1-ylmethyl)phenyl]methylidene]amino]oxyacetamide
CID 52767527
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910073
N'-[(4-fluorophenyl)methoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 76870977
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (CID 24695733) is 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is YTCFKUVMHUZUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-14(16-18)13-7-5-6-12(10-13)11-17-8-3-1-2-4-9-17/h5-7,10,18H,1-4,8-9,11H2,(H2,15,16).
What are the key properties of 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 24695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).