2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide

C14H21N3O — CID 76938994

IUPAC2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCCCCC2)c1
InChIInChI=1S/C14H21N3O/c1-11-6-7-12(14(15)16-18)13(10-11)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9H2,1H3,(H2,15,16)
InChIKeyYYERGMKNQCYMTG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.47
Rot. Bonds2

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

2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 76938994) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID76938994
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(N2CCCCCC2)c1
InChIInChI=1S/C14H21N3O/c1-11-6-7-12(14(15)16-18)13(10-11)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9H2,1H3,(H2,15,16)
InChIKeyYYERGMKNQCYMTG-UHFFFAOYSA-N
XLogP2.47
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.47
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-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77024659
2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939083
2-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938749
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
2-(azepan-1-yl)-4-methylbenzenecarboximidamide
CID 55057394
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarboximidamide
CID 76938795
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76982046
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 76938994) is 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(C(N)=NO)c(N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is YYERGMKNQCYMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-6-7-12(14(15)16-18)13(10-11)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9H2,1H3,(H2,15,16).
What are the key properties of 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 76938994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).