4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate

C29H39NO7 — CID 21258249

IUPAC4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H39NO7/c1-20(22-18-25(34-3)27(36-5)26(19-22)35-4)28(31)30-16-8-6-11-24(30)29(32)37-17-9-7-10-21-12-14-23(33-2)15-13-21/h12-15,18-20,24H,6-11,16-17H2,1-5H3
InChIKeyQGNPZOFKSDNOHW-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.77
Rot. Bonds12

About 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate

4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate (PubChem CID 21258249) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
PubChem CID21258249
Molecular FormulaC29H39NO7
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Name4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H39NO7/c1-20(22-18-25(34-3)27(36-5)26(19-22)35-4)28(31)30-16-8-6-11-24(30)29(32)37-17-9-7-10-21-12-14-23(33-2)15-13-21/h12-15,18-20,24H,6-11,16-17H2,1-5H3
InChIKeyQGNPZOFKSDNOHW-UHFFFAOYSA-N
XLogP4.77
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
CID 170673567
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
CID 176564452
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate
CID 10123836
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate (CID 21258249) is 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(C)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The InChIKey is QGNPZOFKSDNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO7/c1-20(22-18-25(34-3)27(36-5)26(19-22)35-4)28(31)30-16-8-6-11-24(30)29(32)37-17-9-7-10-21-12-14-23(33-2)15-13-21/h12-15,18-20,24H,6-11,16-17H2,1-5H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate has a molecular weight of 513.63 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 21258249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).