1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one

C29H35NO2 — CID 143291483

IUPAC1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
SMILESCC(=O)C(C1=CC=CCC1)(c1ccccc1)C1CCCN(CCOCc2ccccc2)C1
InChIInChI=1S/C29H35NO2/c1-24(31)29(26-14-7-3-8-15-26,27-16-9-4-10-17-27)28-18-11-19-30(22-28)20-21-32-23-25-12-5-2-6-13-25/h2-9,12-16,28H,10-11,17-23H2,1H3
InChIKeyDUTIKKZSPUFQNM-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.72
Rot. Bonds9

About 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one

1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one (PubChem CID 143291483) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
PubChem CID143291483
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
SMILESCC(=O)C(C1=CC=CCC1)(c1ccccc1)C1CCCN(CCOCc2ccccc2)C1
InChIInChI=1S/C29H35NO2/c1-24(31)29(26-14-7-3-8-15-26,27-16-9-4-10-17-27)28-18-11-19-30(22-28)20-21-32-23-25-12-5-2-6-13-25/h2-9,12-16,28H,10-11,17-23H2,1H3
InChIKeyDUTIKKZSPUFQNM-UHFFFAOYSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one
CID 90900220
[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride
CID 174365646
2-(2-phenylmethoxyethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 157014112
2-[(2S,3S)-1-methyl-2-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 140527497
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039
methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
CID 79037956
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium
CID 70947270
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one (CID 143291483) is 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one is CC(=O)C(C1=CC=CCC1)(c1ccccc1)C1CCCN(CCOCc2ccccc2)C1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one?
The InChIKey is DUTIKKZSPUFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-24(31)29(26-14-7-3-8-15-26,27-16-9-4-10-17-27)28-18-11-19-30(22-28)20-21-32-23-25-12-5-2-6-13-25/h2-9,12-16,28H,10-11,17-23H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one?
1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one has a molecular weight of 429.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 143291483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).