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

C14H21N3O — CID 24701931

IUPAC4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O/c15-14(16-18)13-7-5-12(6-8-13)11-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16)
InChIKeyFCZHDTVDEADJRK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.16
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide

4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 24701931) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID24701931
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21N3O/c15-14(16-18)13-7-5-12(6-8-13)11-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16)
InChIKeyFCZHDTVDEADJRK-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

3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
N'-hydroxy-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 76948994
N'-hydroxy-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 81115655
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
N'-hydroxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 76986935
N'-hydroxy-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 43372970
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
N'-hydroxy-4-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102958373
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 79918391
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide
CID 165134897
N'-hydroxy-4-[(1S)-1-hydroxy-2-piperidin-1-ylethyl]benzenecarboximidamide
CID 141290010

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (CID 24701931) is 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is FCZHDTVDEADJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-14(16-18)13-7-5-12(6-8-13)11-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16).
What are the key properties of 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
4-(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 4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 24701931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).