methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate

C31H38N2O4 — CID 126716518

IUPACmethyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)cc(N(CC2CCN(C(=O)c3ccccc3)CC2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H38N2O4/c1-23-19-25(13-14-29(34)37-2)21-28(20-23)33(31(36)27-11-7-4-8-12-27)22-24-15-17-32(18-16-24)30(35)26-9-5-3-6-10-26/h3,5-6,9-10,13-14,19-21,24,27H,4,7-8,11-12,15-18,22H2,1-2H3/b14-13+
InChIKeyZLVLKQCTIOAULS-BUHFOSPRSA-N
MW502.66 g/mol
LogP5.65
Rot. Bonds7

About methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate

methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate (PubChem CID 126716518) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate
PubChem CID126716518
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Namemethyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)cc(N(CC2CCN(C(=O)c3ccccc3)CC2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H38N2O4/c1-23-19-25(13-14-29(34)37-2)21-28(20-23)33(31(36)27-11-7-4-8-12-27)22-24-15-17-32(18-16-24)30(35)26-9-5-3-6-10-26/h3,5-6,9-10,13-14,19-21,24,27H,4,7-8,11-12,15-18,22H2,1-2H3/b14-13+
InChIKeyZLVLKQCTIOAULS-BUHFOSPRSA-N
XLogP5.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate
CID 126716435
methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate
CID 150285974
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 59205472
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10993966
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 123388653

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate (CID 126716518) is methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C)cc(N(CC2CCN(C(=O)c3ccccc3)CC2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate?
The InChIKey is ZLVLKQCTIOAULS-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-23-19-25(13-14-29(34)37-2)21-28(20-23)33(31(36)27-11-7-4-8-12-27)22-24-15-17-32(18-16-24)30(35)26-9-5-3-6-10-26/h3,5-6,9-10,13-14,19-21,24,27H,4,7-8,11-12,15-18,22H2,1-2H3/b14-13+.
What are the key properties of methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate?
methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate has a molecular weight of 502.66 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate is sourced from PubChem (CID 126716518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).