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

C14H20BrN3O2 — CID 107404742

IUPAC3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1(O)CCCN(c2ccc(/C(N)=N/O)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)5-2-7-18(8-6-14)12-4-3-10(9-11(12)15)13(16)17-20/h3-4,9,19-20H,2,5-8H2,1H3,(H2,16,17)
InChIKeyPYNWLRFKCMACIH-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 107404742) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID107404742
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1(O)CCCN(c2ccc(/C(N)=N/O)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(19)5-2-7-18(8-6-14)12-4-3-10(9-11(12)15)13(16)17-20/h3-4,9,19-20H,2,5-8H2,1H3,(H2,16,17)
InChIKeyPYNWLRFKCMACIH-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide (CID 107404742) is 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide is CC1(O)CCCN(c2ccc(/C(N)=N/O)cc2Br)CC1.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is PYNWLRFKCMACIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(19)5-2-7-18(8-6-14)12-4-3-10(9-11(12)15)13(16)17-20/h3-4,9,19-20H,2,5-8H2,1H3,(H2,16,17).
What are the key properties of 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107404742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).