1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione

C31H33NO3 — CID 70316415

IUPAC1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione
SMILESC=CCC1C[C@@](C)(c2cccc(OCc3ccccc3)c2)C(C)CN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C31H33NO3/c1-4-12-27-20-31(3,23(2)21-32(27)30(34)29(33)25-15-9-6-10-16-25)26-17-11-18-28(19-26)35-22-24-13-7-5-8-14-24/h4-11,13-19,23,27H,1,12,20-22H2,2-3H3/t23?,27?,31-/m1/s1
InChIKeyBBKRVYWTRPIELZ-XBPDSQQVSA-N
MW467.61 g/mol
LogP6.22
Rot. Bonds8

About 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione

1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 70316415) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione
PubChem CID70316415
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione
SMILESC=CCC1C[C@@](C)(c2cccc(OCc3ccccc3)c2)C(C)CN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C31H33NO3/c1-4-12-27-20-31(3,23(2)21-32(27)30(34)29(33)25-15-9-6-10-16-25)26-17-11-18-28(19-26)35-22-24-13-7-5-8-14-24/h4-11,13-19,23,27H,1,12,20-22H2,2-3H3/t23?,27?,31-/m1/s1
InChIKeyBBKRVYWTRPIELZ-XBPDSQQVSA-N
XLogP6.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 19935881
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 128988243
methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
CID 73241961
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
2-[3-[(3R,4S)-1-benzyl-3,4-dimethylpiperidin-4-yl]phenoxy]-2-methylpropanamide
CID 22966008
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione (CID 70316415) is 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione is C=CCC1C[C@@](C)(c2cccc(OCc3ccccc3)c2)C(C)CN1C(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is BBKRVYWTRPIELZ-XBPDSQQVSA-N. The full InChI is InChI=1S/C31H33NO3/c1-4-12-27-20-31(3,23(2)21-32(27)30(34)29(33)25-15-9-6-10-16-25)26-17-11-18-28(19-26)35-22-24-13-7-5-8-14-24/h4-11,13-19,23,27H,1,12,20-22H2,2-3H3/t23?,27?,31-/m1/s1.
What are the key properties of 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione?
1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 467.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 70316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).