N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide

C14H21N3O — CID 77001998

IUPACN'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2ccc(C(N)=NO)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-11-3-2-9-17(10-8-11)13-6-4-12(5-7-13)14(15)16-18/h4-7,11,18H,2-3,8-10H2,1H3,(H2,15,16)
InChIKeyPNUPQZVSXGJCGA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.41
Rot. Bonds2

About N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide

N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 77001998) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID77001998
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2ccc(C(N)=NO)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-11-3-2-9-17(10-8-11)13-6-4-12(5-7-13)14(15)16-18/h4-7,11,18H,2-3,8-10H2,1H3,(H2,15,16)
InChIKeyPNUPQZVSXGJCGA-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
N'-hydroxy-4-(4-methylazepane-1-carbonyl)benzenecarboximidamide
CID 77002526
N'-hydroxy-4-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 55050027
N'-hydroxy-4-(3-hydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 76981328
[4-(4-methylazepan-1-yl)phenyl]methanol
CID 63622804
4-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 24878688
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
4-(2-ethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 54883042
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77002018
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163310
4-(4-methylpiperidin-1-yl)benzoate
CID 7023615

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide (CID 77001998) is N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide is CC1CCCN(c2ccc(C(N)=NO)cc2)CC1.
What is the InChIKey of N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is PNUPQZVSXGJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-3-2-9-17(10-8-11)13-6-4-12(5-7-13)14(15)16-18/h4-7,11,18H,2-3,8-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide?
N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77001998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).