N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine

C22H28ClN5O2 — CID 146587322

IUPACN-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine
SMILESCOCCOc1ncc2c(n1)NC1(CCC(C)CC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H28ClN5O2/c1-15-6-8-22(9-7-15)20(24-13-16-4-3-5-17(23)12-16)26-18-14-25-21(27-19(18)28-22)30-11-10-29-2/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyODMKFNVKENQARG-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.54
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine

N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine (PubChem CID 146587322) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine
PubChem CID146587322
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine
SMILESCOCCOc1ncc2c(n1)NC1(CCC(C)CC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H28ClN5O2/c1-15-6-8-22(9-7-15)20(24-13-16-4-3-5-17(23)12-16)26-18-14-25-21(27-19(18)28-22)30-11-10-29-2/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyODMKFNVKENQARG-UHFFFAOYSA-N
XLogP4.54
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
N-[(3-chlorophenyl)methyl]-6-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137100510
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105496
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine
CID 137105509
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxy-N,N-dimethylethanamine
CID 137060983
1-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
CID 137105381
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
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-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chlorophenyl)methyl]-5,5-difluoro-1'-methylspiro[4,6-dioxa-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),8-triene-12,4'-piperidine]-11-imine;ethane
CID 145079245

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine (CID 146587322) is N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine is COCCOc1ncc2c(n1)NC1(CCC(C)CC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine?
The InChIKey is ODMKFNVKENQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-15-6-8-22(9-7-15)20(24-13-16-4-3-5-17(23)12-16)26-18-14-25-21(27-19(18)28-22)30-11-10-29-2/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,24,26)(H,25,27,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine?
N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine has a molecular weight of 429.95 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(2-methoxyethoxy)-4'-methylspiro[5,8-dihydropteridine-7,1'-cyclohexane]-6-imine is sourced from PubChem (CID 146587322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).