1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone

C31H35NO3 — CID 170291055

IUPAC1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
SMILESCOc1cc(CN2CCCC[C@H]2C(C)=O)c(OC)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C31H35NO3/c1-22-24(13-10-14-28(22)25-11-6-5-7-12-25)16-17-26-19-31(35-4)27(20-30(26)34-3)21-32-18-9-8-15-29(32)23(2)33/h5-7,10-14,16-17,19-20,29H,8-9,15,18,21H2,1-4H3/b17-16+/t29-/m0/s1
InChIKeyVQCAPPSZROBEMQ-QSOMJGHASA-N
MW469.63 g/mol
LogP6.79
Rot. Bonds8

About 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone

1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone (PubChem CID 170291055) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
PubChem CID170291055
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
SMILESCOc1cc(CN2CCCC[C@H]2C(C)=O)c(OC)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C31H35NO3/c1-22-24(13-10-14-28(22)25-11-6-5-7-12-25)16-17-26-19-31(35-4)27(20-30(26)34-3)21-32-18-9-8-15-29(32)23(2)33/h5-7,10-14,16-17,19-20,29H,8-9,15,18,21H2,1-4H3/b17-16+/t29-/m0/s1
InChIKeyVQCAPPSZROBEMQ-QSOMJGHASA-N
XLogP6.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291077
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 177373868
1-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]ethanone
CID 55257955
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068521
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone (CID 170291055) is 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone is COc1cc(CN2CCCC[C@H]2C(C)=O)c(OC)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The InChIKey is VQCAPPSZROBEMQ-QSOMJGHASA-N. The full InChI is InChI=1S/C31H35NO3/c1-22-24(13-10-14-28(22)25-11-6-5-7-12-25)16-17-26-19-31(35-4)27(20-30(26)34-3)21-32-18-9-8-15-29(32)23(2)33/h5-7,10-14,16-17,19-20,29H,8-9,15,18,21H2,1-4H3/b17-16+/t29-/m0/s1.
What are the key properties of 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone has a molecular weight of 469.63 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 170291055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).