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

C28H37NO7 — CID 21258245

IUPAC4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H37NO7/c1-32-22-13-11-20(12-14-22)9-6-8-16-36-28(31)23-10-5-7-15-29(23)26(30)19-21-17-24(33-2)27(35-4)25(18-21)34-3/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3
InChIKeyJELOSUBFPAOHKZ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.21
Rot. Bonds12

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

4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 21258245) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID21258245
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H37NO7/c1-32-22-13-11-20(12-14-22)9-6-8-16-36-28(31)23-10-5-7-15-29(23)26(30)19-21-17-24(33-2)27(35-4)25(18-21)34-3/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3
InChIKeyJELOSUBFPAOHKZ-UHFFFAOYSA-N
XLogP4.21
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.21
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)propanoyl]piperidine-2-carboxylate
CID 21258249
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
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
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119468901
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
[(E)-5-(3,4-dimethoxy-5-methylphenyl)pent-4-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;5-(3,4-dimethoxy-5-methylphenyl)pentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-(3,4-dimethoxy-5-methylphenyl)propyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 158615465
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368009
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 21258245) is 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is JELOSUBFPAOHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO7/c1-32-22-13-11-20(12-14-22)9-6-8-16-36-28(31)23-10-5-7-15-29(23)26(30)19-21-17-24(33-2)27(35-4)25(18-21)34-3/h11-14,17-18,23H,5-10,15-16,19H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 4.21, 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)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 21258245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).