methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate

C31H42N2O2 — CID 122577863

IUPACmethyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate
SMILESCO/C(=N\C1CCC(CC2CCC(/N=C(\OC)c3ccccc3)C(C)C2)CC1C)c1ccccc1
InChIInChI=1S/C31H42N2O2/c1-22-19-24(15-17-28(22)32-30(34-3)26-11-7-5-8-12-26)21-25-16-18-29(23(2)20-25)33-31(35-4)27-13-9-6-10-14-27/h5-14,22-25,28-29H,15-21H2,1-4H3/b32-30-,33-31-
InChIKeyROMYZNNUKJCGJK-UOALMSBLSA-N
MW474.69 g/mol
LogP7.17
Rot. Bonds6

About methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate

methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate (PubChem CID 122577863) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate
PubChem CID122577863
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Namemethyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate
SMILESCO/C(=N\C1CCC(CC2CCC(/N=C(\OC)c3ccccc3)C(C)C2)CC1C)c1ccccc1
InChIInChI=1S/C31H42N2O2/c1-22-19-24(15-17-28(22)32-30(34-3)26-11-7-5-8-12-26)21-25-16-18-29(23(2)20-25)33-31(35-4)27-13-9-6-10-14-27/h5-14,22-25,28-29H,15-21H2,1-4H3/b32-30-,33-31-
InChIKeyROMYZNNUKJCGJK-UOALMSBLSA-N
XLogP7.17
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate with MolForge

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Related Compounds

methyl N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
CID 11571974
methyl N-hydroxybenzenecarboximidate
CID 583889
methyl N-methylbenzenecarboximidate
CID 519475
methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101386797
methyl N-[4-[[methoxy(phenyl)methylidene]amino]phenyl]benzenecarboximidate
CID 122577864
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 170027070
5-benzyl-2-methylcyclohexan-1-ol
CID 174712973
methyl N-acetylbenzenecarboximidate
CID 13028603
methyl N-methoxycarbonylbenzenecarboximidate
CID 86114469
(Z)-N-(cyclopropylmethoxy)benzenecarboximidoyl chloride
CID 166903755
cis-[2-(2-benzoylhydrazinyl)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776861
methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
CID 11601107

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate?
The IUPAC name of methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate (CID 122577863) is methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate.
What is the SMILES notation for methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate?
The canonical SMILES for methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate is CO/C(=N\C1CCC(CC2CCC(/N=C(\OC)c3ccccc3)C(C)C2)CC1C)c1ccccc1.
What is the InChIKey of methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate?
The InChIKey is ROMYZNNUKJCGJK-UOALMSBLSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-22-19-24(15-17-28(22)32-30(34-3)26-11-7-5-8-12-26)21-25-16-18-29(23(2)20-25)33-31(35-4)27-13-9-6-10-14-27/h5-14,22-25,28-29H,15-21H2,1-4H3/b32-30-,33-31-.
What are the key properties of methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate?
methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate has a molecular weight of 474.69 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate is sourced from PubChem (CID 122577863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).