1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine

C20H24ClN5O2 — CID 87905231

IUPAC1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C20H24ClN5O2/c1-2-13-28-22-16-17-4-3-5-18(15-17)27-14-12-25-8-10-26(11-9-25)20-7-6-19(21)23-24-20/h2-7,15-16H,1,8-14H2
InChIKeyQNUGLRNEJXBOKS-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.87
Rot. Bonds9

About 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine

1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine (PubChem CID 87905231) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine.

Molecular Properties

Compound Name1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine
PubChem CID87905231
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C20H24ClN5O2/c1-2-13-28-22-16-17-4-3-5-18(15-17)27-14-12-25-8-10-26(11-9-25)20-7-6-19(21)23-24-20/h2-7,15-16H,1,8-14H2
InChIKeyQNUGLRNEJXBOKS-UHFFFAOYSA-N
XLogP2.87
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde
CID 152762852
(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine
CID 11820879
1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine
CID 87905373
1-[2-(3-ethenylphenoxy)ethyl]pyrrolidine
CID 176891275
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
[3-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazine
CID 168530376
3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propan-1-ol
CID 86762798
3-(4-chlorophenoxy)-1-[2-(3-ethenylphenoxy)ethyl]-3-methylpyrrolidine
CID 121430055
(E)-N-methoxy-1-[4-[3-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propoxy]phenyl]methanimine
CID 11820887
ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
CID 14989315
3,6-dichloro-4-[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]pyridazine
CID 15984725
1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
CID 3767283

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine?
The IUPAC name of 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine (CID 87905231) is 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine.
What is the SMILES notation for 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine?
The canonical SMILES for 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine is C=CCON=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1.
What is the InChIKey of 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine?
The InChIKey is QNUGLRNEJXBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-2-13-28-22-16-17-4-3-5-18(15-17)27-14-12-25-8-10-26(11-9-25)20-7-6-19(21)23-24-20/h2-7,15-16H,1,8-14H2.
What are the key properties of 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine?
1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine has a molecular weight of 401.90 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]phenyl]-N-prop-2-enoxymethanimine is sourced from PubChem (CID 87905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).