(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine

C23H29ClN6O2 — CID 172984452

IUPAC(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
SMILESCC/C(C)=N/OCc1ccc(-n2cccn2)nc1.CC/C(C)=N/OCc1ccc(Cl)nc1
InChIInChI=1S/C13H16N4O.C10H13ClN2O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17;1-3-8(2)13-14-7-9-4-5-10(11)12-6-9/h4-9H,3,10H2,1-2H3;4-6H,3,7H2,1-2H3/b16-11+;13-8+
InChIKeyHGVLAQXJNUQIHX-LKWPPOQZSA-N
MW456.98 g/mol
LogP5.61
Rot. Bonds9

About (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine

(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine (PubChem CID 172984452) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
PubChem CID172984452
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
SMILESCC/C(C)=N/OCc1ccc(-n2cccn2)nc1.CC/C(C)=N/OCc1ccc(Cl)nc1
InChIInChI=1S/C13H16N4O.C10H13ClN2O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17;1-3-8(2)13-14-7-9-4-5-10(11)12-6-9/h4-9H,3,10H2,1-2H3;4-6H,3,7H2,1-2H3/b16-11+;13-8+
InChIKeyHGVLAQXJNUQIHX-LKWPPOQZSA-N
XLogP5.61
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine with MolForge

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Related Compounds

(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine
CID 59705404
5-(methylsulfanylmethyl)-2-pyrazol-1-ylpyridine
CID 148997787
2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine
CID 172923151
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
1-phenyl-3-(6-pyrazol-1-yl-3-pyridinyl)propan-1-one
CID 91444784
N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrimidin-2-amine
CID 25480347
(2S)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349454
(2R)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349453
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
CID 144865775
N-(6-pyrazol-1-yl-3-pyridinyl)acetamide
CID 47153389
1-(6-pyrazol-1-yl-3-pyridinyl)ethanamine
CID 115563158

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine (CID 172984452) is (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine is CC/C(C)=N/OCc1ccc(-n2cccn2)nc1.CC/C(C)=N/OCc1ccc(Cl)nc1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
The InChIKey is HGVLAQXJNUQIHX-LKWPPOQZSA-N. The full InChI is InChI=1S/C13H16N4O.C10H13ClN2O/c1-3-11(2)16-18-10-12-5-6-13(14-9-12)17-8-4-7-15-17;1-3-8(2)13-14-7-9-4-5-10(11)12-6-9/h4-9H,3,10H2,1-2H3;4-6H,3,7H2,1-2H3/b16-11+;13-8+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine?
(E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine has a molecular weight of 456.98 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methoxy]butan-2-imine;(E)-N-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]butan-2-imine is sourced from PubChem (CID 172984452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).