methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate

C23H25NO3 — CID 20596185

IUPACmethyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(CNC(=O)c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C23H25NO3/c1-27-21(25)16-18-12-14-23(15-13-18,20-10-6-3-7-11-20)17-24-22(26)19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3,(H,24,26)/b18-16-
InChIKeyDASOTCNBMOTDCO-VLGSPTGOSA-N
MW363.46 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate

methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate (PubChem CID 20596185) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate
PubChem CID20596185
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(CNC(=O)c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C23H25NO3/c1-27-21(25)16-18-12-14-23(15-13-18,20-10-6-3-7-11-20)17-24-22(26)19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3,(H,24,26)/b18-16-
InChIKeyDASOTCNBMOTDCO-VLGSPTGOSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 20596215
4-N-[(4-phenylpiperidin-4-yl)methyl]benzene-1,4-dicarboxamide
CID 20978143
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
3-(methoxymethyl)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 51316458
4-fluoro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737856
4-amino-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 110462616
4-(aminomethyl)-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 82546336
N-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]benzamide
CID 46691539
N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]benzamide
CID 20694800
3-chloro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 18153649
N-[4-oxo-4-[(1-phenylcyclobutyl)methylamino]butyl]benzamide
CID 51316447
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate (CID 20596185) is methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate is COC(=O)C=C1CCC(CNC(=O)c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate?
The InChIKey is DASOTCNBMOTDCO-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H25NO3/c1-27-21(25)16-18-12-14-23(15-13-18,20-10-6-3-7-11-20)17-24-22(26)19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3,(H,24,26)/b18-16-.
What are the key properties of methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate?
methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate has a molecular weight of 363.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzamidomethyl)-4-phenylcyclohexylidene]acetate is sourced from PubChem (CID 20596185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).