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

C16H25N3O — CID 77024659

IUPAC2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCCC1CCCN(c2cc(C)ccc2C(N)=NO)CC1
InChIInChI=1S/C16H25N3O/c1-3-13-5-4-9-19(10-8-13)15-11-12(2)6-7-14(15)16(17)18-20/h6-7,11,13,20H,3-5,8-10H2,1-2H3,(H2,17,18)
InChIKeyDPFFUNFNLLYEDS-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.11
Rot. Bonds3

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

2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 77024659) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID77024659
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCCC1CCCN(c2cc(C)ccc2C(N)=NO)CC1
InChIInChI=1S/C16H25N3O/c1-3-13-5-4-9-19(10-8-13)15-11-12(2)6-7-14(15)16(17)18-20/h6-7,11,13,20H,3-5,8-10H2,1-2H3,(H2,17,18)
InChIKeyDPFFUNFNLLYEDS-UHFFFAOYSA-N
XLogP3.11
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.11
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

4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77024630
2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938994
2-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938749
2-(4-tert-butylpiperidin-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939083
N'-hydroxy-5-methyl-2-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 107929898
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarboximidamide
CID 76938795
5-chloro-2-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944687
4-(4-ethylazepan-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286775
5-chloro-2-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 55078907
5-(4-ethylazepan-1-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136990674
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 77024659) is 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is CCC1CCCN(c2cc(C)ccc2C(N)=NO)CC1.
What is the InChIKey of 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is DPFFUNFNLLYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-13-5-4-9-19(10-8-13)15-11-12(2)6-7-14(15)16(17)18-20/h6-7,11,13,20H,3-5,8-10H2,1-2H3,(H2,17,18).
What are the key properties of 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide?
2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 275.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 77024659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).