N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline

C29H35FN2O — CID 123206399

IUPACN-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline
SMILESCOc1cc(-c2ccc(F)cc2)cc(/C(C)=N/C2CCCCC2)c1NC(C)C1C=CC=CC1
InChIInChI=1S/C29H35FN2O/c1-20(22-10-6-4-7-11-22)32-29-27(21(2)31-26-12-8-5-9-13-26)18-24(19-28(29)33-3)23-14-16-25(30)17-15-23/h4,6-7,10,14-20,22,26,32H,5,8-9,11-13H2,1-3H3/b31-21+
InChIKeyBAWMXAZLZCCCPJ-NJZRLIGZSA-N
MW446.61 g/mol
LogP7.58
Rot. Bonds7

About N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline

N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline (PubChem CID 123206399) has the molecular formula C29H35FN2O and a molecular weight of 446.61 g/mol. Its IUPAC name is N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline.

Molecular Properties

Compound NameN-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline
PubChem CID123206399
Molecular FormulaC29H35FN2O
Molecular Weight446.61 g/mol
Exact Mass446.27
IUPAC NameN-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline
SMILESCOc1cc(-c2ccc(F)cc2)cc(/C(C)=N/C2CCCCC2)c1NC(C)C1C=CC=CC1
InChIInChI=1S/C29H35FN2O/c1-20(22-10-6-4-7-11-22)32-29-27(21(2)31-26-12-8-5-9-13-26)18-24(19-28(29)33-3)23-14-16-25(30)17-15-23/h4,6-7,10,14-20,22,26,32H,5,8-9,11-13H2,1-3H3/b31-21+
InChIKeyBAWMXAZLZCCCPJ-NJZRLIGZSA-N
XLogP7.58
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-Fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
CID 137322696
[1-Benzyl-8-methoxy-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 10405481
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl methyl ether
CID 3105304
[4-[3-Fluoro-2-methoxy-4-(3-methoxyphenyl)anilino]phenyl]methyl-dimethylazanium
CID 137349329
N-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2-methoxyaniline
CID 101808945
4-Fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile
CID 87506987
1-[(2,4-difluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-8-methoxy-4H-cinnoline
CID 90757329
3-Amino-5-[3-(fluoromethyl)phenyl]-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118328374
3-Amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118328378
N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline
CID 123375945
(4E)-6-(3,4-difluorophenyl)-2-(3,4-dihydropyridin-5-yl)-4-(4-fluorobutylidene)-8-methoxy-3-methyl-2,3-dihydro-1H-quinoline
CID 123431828
4-(azetidin-3-yl)-2-(difluoromethoxy)-N-[(1Z)-1-(2-ethyl-4,5-dimethyl-4,5-dihydroazepin-3-ylidene)-3-methylpent-2-en-2-yl]-N-methylaniline
CID 123559556

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline?
The IUPAC name of N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline (CID 123206399) is N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline.
What is the SMILES notation for N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline?
The canonical SMILES for N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline is COc1cc(-c2ccc(F)cc2)cc(/C(C)=N/C2CCCCC2)c1NC(C)C1C=CC=CC1.
What is the InChIKey of N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline?
The InChIKey is BAWMXAZLZCCCPJ-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H35FN2O/c1-20(22-10-6-4-7-11-22)32-29-27(21(2)31-26-12-8-5-9-13-26)18-24(19-28(29)33-3)23-14-16-25(30)17-15-23/h4,6-7,10,14-20,22,26,32H,5,8-9,11-13H2,1-3H3/b31-21+.
What are the key properties of N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline?
N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline has a molecular weight of 446.61 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexa-2,4-dien-1-ylethyl)-2-(N-cyclohexyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxyaniline is sourced from PubChem (CID 123206399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).