N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate

C26H32N2O2 — CID 11632800

IUPACN-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate
SMILESCc1ccc2c(c1)OCC(/C([O-])=N/c1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2
InChIInChI=1S/C26H32N2O2/c1-19-9-12-21-16-22(18-30-25(21)15-19)26(29)27-23-13-10-20(11-14-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3
InChIKeyGEXOPIRPGRQTSI-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.77
Rot. Bonds5

About N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate

N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate (PubChem CID 11632800) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate.

Molecular Properties

Compound NameN-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate
PubChem CID11632800
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC NameN-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate
SMILESCc1ccc2c(c1)OCC(/C([O-])=N/c1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2
InChIInChI=1S/C26H32N2O2/c1-19-9-12-21-16-22(18-30-25(21)15-19)26(29)27-23-13-10-20(11-14-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3
InChIKeyGEXOPIRPGRQTSI-UHFFFAOYSA-N
XLogP4.77
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 159502297
cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 160524959
[4-[(7-chloro-5-methyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 118928966
dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium
CID 58775923
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium
CID 25267734
[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
CID 25265996
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium iodide
CID 87792036
cyclopentane;1-cyclopentyl-N-(4-methylphenyl)ethanimine;iron
CID 171034940

Frequently Asked Questions

What is the IUPAC name of N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate?
The IUPAC name of N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate (CID 11632800) is N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate.
What is the SMILES notation for N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate?
The canonical SMILES for N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate is Cc1ccc2c(c1)OCC(/C([O-])=N/c1ccc(C[N+](C)(C)C3CCCCC3)cc1)=C2.
What is the InChIKey of N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate?
The InChIKey is GEXOPIRPGRQTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-19-9-12-21-16-22(18-30-25(21)15-19)26(29)27-23-13-10-20(11-14-23)17-28(2,3)24-7-5-4-6-8-24/h9-16,24H,4-8,17-18H2,1-3H3.
What are the key properties of N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate?
N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate has a molecular weight of 404.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[cyclohexyl(dimethyl)azaniumyl]methyl]phenyl]-7-methyl-2H-chromene-3-carboximidate is sourced from PubChem (CID 11632800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).