3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide

C13H20ClN5O — CID 107223271

IUPAC3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCCN(CCO)CC2)c1Cl
InChIInChI=1S/C13H20ClN5O/c14-11-10(12(15)16)2-3-17-13(11)19-5-1-4-18(6-7-19)8-9-20/h2-3,20H,1,4-9H2,(H3,15,16)
InChIKeyOJGKCBORCHDTMD-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.52
Rot. Bonds4

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

3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide (PubChem CID 107223271) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
PubChem CID107223271
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCCN(CCO)CC2)c1Cl
InChIInChI=1S/C13H20ClN5O/c14-11-10(12(15)16)2-3-17-13(11)19-5-1-4-18(6-7-19)8-9-20/h2-3,20H,1,4-9H2,(H3,15,16)
InChIKeyOJGKCBORCHDTMD-UHFFFAOYSA-N
XLogP0.52
TPSA89.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-4-carboximidamide
CID 136739315
3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide
CID 107060313
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboximidamide
CID 107223209
5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrazine-2-carboximidamide
CID 107223282
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide
CID 107223114
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223288
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 114892880

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide (CID 107223271) is 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide is [H]/N=C(\N)c1ccnc(N2CCCN(CCO)CC2)c1Cl.
What is the InChIKey of 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide?
The InChIKey is OJGKCBORCHDTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c14-11-10(12(15)16)2-3-17-13(11)19-5-1-4-18(6-7-19)8-9-20/h2-3,20H,1,4-9H2,(H3,15,16).
What are the key properties of 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide?
3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide has a molecular weight of 297.79 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide is sourced from PubChem (CID 107223271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).