3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide

C27H36N2O6 — CID 87761854

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
SMILESCCCCN(C)C=O.COc1ccc(C2CN(C)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C21H23NO5.C6H13NO/c1-22-10-16(13-3-6-15(25-2)7-4-13)20(21(23)24)17(11-22)14-5-8-18-19(9-14)27-12-26-18;1-3-4-5-7(2)6-8/h3-9,16-17,20H,10-12H2,1-2H3,(H,23,24);6H,3-5H2,1-2H3
InChIKeyLBUXRNDJHIBFCI-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.81
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide

3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide (PubChem CID 87761854) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
PubChem CID87761854
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
SMILESCCCCN(C)C=O.COc1ccc(C2CN(C)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C21H23NO5.C6H13NO/c1-22-10-16(13-3-6-15(25-2)7-4-13)20(21(23)24)17(11-22)14-5-8-18-19(9-14)27-12-26-18;1-3-4-5-7(2)6-8/h3-9,16-17,20H,10-12H2,1-2H3,(H,23,24);6H,3-5H2,1-2H3
InChIKeyLBUXRNDJHIBFCI-UHFFFAOYSA-N
XLogP3.81
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10623888
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 18417488
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethoxycarbonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54495129

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide (CID 87761854) is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide is CCCCN(C)C=O.COc1ccc(C2CN(C)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide?
The InChIKey is LBUXRNDJHIBFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.C6H13NO/c1-22-10-16(13-3-6-15(25-2)7-4-13)20(21(23)24)17(11-22)14-5-8-18-19(9-14)27-12-26-18;1-3-4-5-7(2)6-8/h3-9,16-17,20H,10-12H2,1-2H3,(H,23,24);6H,3-5H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide?
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide has a molecular weight of 484.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide is sourced from PubChem (CID 87761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).