chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine

C27H38Cl2N6O2 — CID 145185331

IUPACchloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine
SMILESC=NC.CC.CCl.COc1ccc(C(Nc2cc(Cl)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1
InChIInChI=1S/C22H24ClN5O2.C2H5N.C2H6.CH3Cl/c1-14(29)28-9-5-15(6-10-28)21(16-3-4-20(30-2)26-13-16)27-17-11-18(23)22-19(12-17)24-7-8-25-22;1-3-2;2*1-2/h3-4,7-8,11-13,15,21,27H,5-6,9-10H2,1-2H3;1H2,2H3;1-2H3;1H3
InChIKeyWUFGAGULHZOYSI-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.30
Rot. Bonds5

About chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine

chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine (PubChem CID 145185331) has the molecular formula C27H38Cl2N6O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine.

Molecular Properties

Compound Namechloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine
PubChem CID145185331
Molecular FormulaC27H38Cl2N6O2
Molecular Weight549.55 g/mol
Exact Mass548.24
IUPAC Namechloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine
SMILESC=NC.CC.CCl.COc1ccc(C(Nc2cc(Cl)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1
InChIInChI=1S/C22H24ClN5O2.C2H5N.C2H6.CH3Cl/c1-14(29)28-9-5-15(6-10-28)21(16-3-4-20(30-2)26-13-16)27-17-11-18(23)22-19(12-17)24-7-8-25-22;1-3-2;2*1-2/h3-4,7-8,11-13,15,21,27H,5-6,9-10H2,1-2H3;1H2,2H3;1-2H3;1H3
InChIKeyWUFGAGULHZOYSI-UHFFFAOYSA-N
XLogP6.30
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine?
The IUPAC name of chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine (CID 145185331) is chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine.
What is the SMILES notation for chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine?
The canonical SMILES for chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine is C=NC.CC.CCl.COc1ccc(C(Nc2cc(Cl)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1.
What is the InChIKey of chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine?
The InChIKey is WUFGAGULHZOYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2.C2H5N.C2H6.CH3Cl/c1-14(29)28-9-5-15(6-10-28)21(16-3-4-20(30-2)26-13-16)27-17-11-18(23)22-19(12-17)24-7-8-25-22;1-3-2;2*1-2/h3-4,7-8,11-13,15,21,27H,5-6,9-10H2,1-2H3;1H2,2H3;1-2H3;1H3.
What are the key properties of chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine?
chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine has a molecular weight of 549.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;1-[4-[[(8-chloroquinoxalin-6-yl)amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone;ethane;N-methylmethanimine is sourced from PubChem (CID 145185331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).