1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine

C13H20ClN3O — CID 169281102

IUPAC1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine
SMILESCCN1CCN(c2cnc(Cl)cc2COC)CC1
InChIInChI=1S/C13H20ClN3O/c1-3-16-4-6-17(7-5-16)12-9-15-13(14)8-11(12)10-18-2/h8-9H,3-7,10H2,1-2H3
InChIKeyNKTAUYLPPOWMKM-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.02
Rot. Bonds4

About 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine

1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine (PubChem CID 169281102) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine
PubChem CID169281102
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine
SMILESCCN1CCN(c2cnc(Cl)cc2COC)CC1
InChIInChI=1S/C13H20ClN3O/c1-3-16-4-6-17(7-5-16)12-9-15-13(14)8-11(12)10-18-2/h8-9H,3-7,10H2,1-2H3
InChIKeyNKTAUYLPPOWMKM-UHFFFAOYSA-N
XLogP2.02
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine?
The IUPAC name of 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine (CID 169281102) is 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine?
The canonical SMILES for 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine is CCN1CCN(c2cnc(Cl)cc2COC)CC1.
What is the InChIKey of 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine?
The InChIKey is NKTAUYLPPOWMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-16-4-6-17(7-5-16)12-9-15-13(14)8-11(12)10-18-2/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine?
1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine has a molecular weight of 269.78 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(methoxymethyl)-3-pyridinyl]-4-ethylpiperazine is sourced from PubChem (CID 169281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).