N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine

C21H23ClN2O — CID 161018440

IUPACN-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILESCc1cc(C/N=C2\Nc3ccccc3CC23CCOCC3)ccc1Cl
InChIInChI=1S/C21H23ClN2O/c1-15-12-16(6-7-18(15)22)14-23-20-21(8-10-25-11-9-21)13-17-4-2-3-5-19(17)24-20/h2-7,12H,8-11,13-14H2,1H3,(H,23,24)
InChIKeyTUURCUAKBMEYAC-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.01
Rot. Bonds2

About N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine

N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (PubChem CID 161018440) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
PubChem CID161018440
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILESCc1cc(C/N=C2\Nc3ccccc3CC23CCOCC3)ccc1Cl
InChIInChI=1S/C21H23ClN2O/c1-15-12-16(6-7-18(15)22)14-23-20-21(8-10-25-11-9-21)13-17-4-2-3-5-19(17)24-20/h2-7,12H,8-11,13-14H2,1H3,(H,23,24)
InChIKeyTUURCUAKBMEYAC-UHFFFAOYSA-N
XLogP5.01
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137099842
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 146701944
N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 146805373
N-[(3-chlorophenyl)methyl]-6,7-difluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 147231358
N-[(3-chloro-2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 147829618
N-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148123665
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148591767
N-[(3-chlorophenyl)methyl]-6-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148625236
N-[(2-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148695835
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
CID 148713463
N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 149083525

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (CID 161018440) is N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is Cc1cc(C/N=C2\Nc3ccccc3CC23CCOCC3)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The InChIKey is TUURCUAKBMEYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-15-12-16(6-7-18(15)22)14-23-20-21(8-10-25-11-9-21)13-17-4-2-3-5-19(17)24-20/h2-7,12H,8-11,13-14H2,1H3,(H,23,24).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine has a molecular weight of 354.88 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is sourced from PubChem (CID 161018440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).