[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate

C30H42N2O2 — CID 24843015

IUPAC[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCC1CC(OC(=O)/C=C/c2ccccc2)(c2ccccc2)C(C)(CN(C(C)C)C(C)C)CN1C
InChIInChI=1S/C30H42N2O2/c1-23(2)32(24(3)4)22-29(6)21-31(7)25(5)20-30(29,27-16-12-9-13-17-27)34-28(33)19-18-26-14-10-8-11-15-26/h8-19,23-25H,20-22H2,1-7H3/b19-18+
InChIKeyZCYHPDHEGHNLJS-VHEBQXMUSA-N
MW462.68 g/mol
LogP5.99
Rot. Bonds8

About [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate

[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 24843015) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID24843015
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCC1CC(OC(=O)/C=C/c2ccccc2)(c2ccccc2)C(C)(CN(C(C)C)C(C)C)CN1C
InChIInChI=1S/C30H42N2O2/c1-23(2)32(24(3)4)22-29(6)21-31(7)25(5)20-30(29,27-16-12-9-13-17-27)34-28(33)19-18-26-14-10-8-11-15-26/h8-19,23-25H,20-22H2,1-7H3/b19-18+
InChIKeyZCYHPDHEGHNLJS-VHEBQXMUSA-N
XLogP5.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.99
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

3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162951686
(3-methyl-5-propan-2-ylcyclohexyl) (E)-3-phenylprop-2-enoate
CID 56687711
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 11470935
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
amino 3-phenylprop-2-enoate
CID 67189797
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate
CID 24837148
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231

Frequently Asked Questions

What is the IUPAC name of [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate (CID 24843015) is [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate is CC1CC(OC(=O)/C=C/c2ccccc2)(c2ccccc2)C(C)(CN(C(C)C)C(C)C)CN1C.
What is the InChIKey of [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZCYHPDHEGHNLJS-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-23(2)32(24(3)4)22-29(6)21-31(7)25(5)20-30(29,27-16-12-9-13-17-27)34-28(33)19-18-26-14-10-8-11-15-26/h8-19,23-25H,20-22H2,1-7H3/b19-18+.
What are the key properties of [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate?
[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 462.68 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 24843015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).