N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

C21H25ClN4O2 — CID 137105266

IUPACN-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCOc1cc2c(cc1OC)NC1(CCNCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H25ClN4O2/c1-27-18-11-16-17(12-19(18)28-2)26-21(6-8-23-9-7-21)20(25-16)24-13-14-4-3-5-15(22)10-14/h3-5,10-12,23,26H,6-9,13H2,1-2H3,(H,24,25)
InChIKeyAISWELZKZJEKNQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.92
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine

N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (PubChem CID 137105266) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
PubChem CID137105266
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
SMILESCOc1cc2c(cc1OC)NC1(CCNCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H25ClN4O2/c1-27-18-11-16-17(12-19(18)28-2)26-21(6-8-23-9-7-21)20(25-16)24-13-14-4-3-5-15(22)10-14/h3-5,10-12,23,26H,6-9,13H2,1-2H3,(H,24,25)
InChIKeyAISWELZKZJEKNQ-UHFFFAOYSA-N
XLogP3.92
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442
N-[(3-chlorophenyl)methyl]-6-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137100510
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
CID 137104901
N-[(3-chlorophenyl)methyl]-7-prop-1-enylspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137122971
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine (CID 137105266) is N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is COc1cc2c(cc1OC)NC1(CCNCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
The InChIKey is AISWELZKZJEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-27-18-11-16-17(12-19(18)28-2)26-21(6-8-23-9-7-21)20(25-16)24-13-14-4-3-5-15(22)10-14/h3-5,10-12,23,26H,6-9,13H2,1-2H3,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine?
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine has a molecular weight of 400.91 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 137105266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).