1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one

C27H37NO4 — CID 130271529

IUPAC1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one
SMILESCCCC(=O)[C@H]1[C@@H](c2cccc(OCCOC)c2)CCN(Cc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C27H37NO4/c1-5-7-26(29)27-20(2)28(19-21-10-12-23(31-4)13-11-21)15-14-25(27)22-8-6-9-24(18-22)32-17-16-30-3/h6,8-13,18,20,25,27H,5,7,14-17,19H2,1-4H3/t20-,25+,27+/m0/s1
InChIKeyRCRHVRIYAGEYTH-FBQMUFCQSA-N
MW439.60 g/mol
LogP5.08
Rot. Bonds11

About 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one

1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one (PubChem CID 130271529) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one
PubChem CID130271529
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one
SMILESCCCC(=O)[C@H]1[C@@H](c2cccc(OCCOC)c2)CCN(Cc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C27H37NO4/c1-5-7-26(29)27-20(2)28(19-21-10-12-23(31-4)13-11-21)15-14-25(27)22-8-6-9-24(18-22)32-17-16-30-3/h6,8-13,18,20,25,27H,5,7,14-17,19H2,1-4H3/t20-,25+,27+/m0/s1
InChIKeyRCRHVRIYAGEYTH-FBQMUFCQSA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S,4S)-4-(3-butoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylate;ethyl 4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methyl-4H-pyridine-3-carboxylate;ethyl (2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-2-methyloxane-3-carboxylate;ethyl (Z)-3-[(4-methoxyphenyl)methoxy]but-2-enoate;1-iodo-3-(2-methoxyethoxy)benzene
CID 157066330
3-(4-methoxyphenoxy)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 47035396
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
(3R)-1,3-dimethyl-4-(3-propoxyphenyl)piperidine
CID 143447260
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
3-methoxy-N-[1-[[7-[2-(2-methoxyethoxy)ethoxy]naphthalen-2-yl]methyl]piperidin-4-yl]benzamide
CID 24954774
tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
CID 170266741
2-(3-methoxyphenyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 42961567
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one?
The IUPAC name of 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one (CID 130271529) is 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one?
The canonical SMILES for 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one is CCCC(=O)[C@H]1[C@@H](c2cccc(OCCOC)c2)CCN(Cc2ccc(OC)cc2)[C@H]1C.
What is the InChIKey of 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one?
The InChIKey is RCRHVRIYAGEYTH-FBQMUFCQSA-N. The full InChI is InChI=1S/C27H37NO4/c1-5-7-26(29)27-20(2)28(19-21-10-12-23(31-4)13-11-21)15-14-25(27)22-8-6-9-24(18-22)32-17-16-30-3/h6,8-13,18,20,25,27H,5,7,14-17,19H2,1-4H3/t20-,25+,27+/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one?
1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one has a molecular weight of 439.60 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one is sourced from PubChem (CID 130271529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).