N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide

C13H21N5O2 — CID 136811783

IUPACN'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N5O2/c14-13(16-20)12-11(3-1-4-15-12)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19-20H,2,5-10H2,(H2,14,16)
InChIKeyOLUGSXXEADXWNG-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.32
Rot. Bonds4

About N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide

N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide (PubChem CID 136811783) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide
PubChem CID136811783
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N5O2/c14-13(16-20)12-11(3-1-4-15-12)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19-20H,2,5-10H2,(H2,14,16)
InChIKeyOLUGSXXEADXWNG-UHFFFAOYSA-N
XLogP-0.32
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide (CID 136811783) is N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide is N/C(=N/O)c1ncccc1N1CCCN(CCO)CC1.
What is the InChIKey of N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide?
The InChIKey is OLUGSXXEADXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c14-13(16-20)12-11(3-1-4-15-12)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19-20H,2,5-10H2,(H2,14,16).
What are the key properties of N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide?
N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide has a molecular weight of 279.34 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 136811783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).