2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine

C25H34ClN5O — CID 145079274

IUPAC2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine
SMILESCc1cccc(C/N=C2\Nc3cc(OCCN(C)C)c(Cl)cc3NC23CCN(C)CC3)c1
InChIInChI=1S/C25H34ClN5O/c1-18-6-5-7-19(14-18)17-27-24-25(8-10-31(4)11-9-25)29-22-15-20(26)23(16-21(22)28-24)32-13-12-30(2)3/h5-7,14-16,29H,8-13,17H2,1-4H3,(H,27,28)
InChIKeyYKOMZMBREQTVAJ-UHFFFAOYSA-N
MW456.03 g/mol
LogP4.49
Rot. Bonds6

About 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine

2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine (PubChem CID 145079274) has the molecular formula C25H34ClN5O and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine
PubChem CID145079274
Molecular FormulaC25H34ClN5O
Molecular Weight456.03 g/mol
Exact Mass455.25
IUPAC Name2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine
SMILESCc1cccc(C/N=C2\Nc3cc(OCCN(C)C)c(Cl)cc3NC23CCN(C)CC3)c1
InChIInChI=1S/C25H34ClN5O/c1-18-6-5-7-19(14-18)17-27-24-25(8-10-31(4)11-9-25)29-22-15-20(26)23(16-21(22)28-24)32-13-12-30(2)3/h5-7,14-16,29H,8-13,17H2,1-4H3,(H,27,28)
InChIKeyYKOMZMBREQTVAJ-UHFFFAOYSA-N
XLogP4.49
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6,7-dichloro-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1'-methylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105222
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxy-N,N-dimethylethanamine
CID 137060983
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
6,7-dichloro-1'-methyl-N-[(1-methylimidazol-2-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105411
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
7-methoxy-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 145079251
N-[(3,4-dichlorophenyl)methyl]-1',2-dimethylspiro[4,7-dihydropyrazolo[3,4-b]pyrazine-5,4'-piperidine]-6-imine
CID 137104805
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
7-fluoro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 145079242
3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334
N,N-dimethyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-5-amine
CID 145079424
6,7-dichloro-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 148904092

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine (CID 145079274) is 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine is Cc1cccc(C/N=C2\Nc3cc(OCCN(C)C)c(Cl)cc3NC23CCN(C)CC3)c1.
What is the InChIKey of 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine?
The InChIKey is YKOMZMBREQTVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O/c1-18-6-5-7-19(14-18)17-27-24-25(8-10-31(4)11-9-25)29-22-15-20(26)23(16-21(22)28-24)32-13-12-30(2)3/h5-7,14-16,29H,8-13,17H2,1-4H3,(H,27,28).
What are the key properties of 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine?
2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine has a molecular weight of 456.03 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-1'-methyl-3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 145079274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).