2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium

C40H65N3O6 — CID 159703937

IUPAC2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium
SMILESCCCCOc1ccc(C)c(C(c2cc(OCCCC)ccc2C)C2CCCN(CCCCNC(=O)COCC(=O)[O-])C2)c1.C[N+](C)(C)C
InChIInChI=1S/C36H54N2O6.C4H12N/c1-5-7-20-43-30-15-13-27(3)32(22-30)36(33-23-31(16-14-28(33)4)44-21-8-6-2)29-12-11-19-38(24-29)18-10-9-17-37-34(39)25-42-26-35(40)41;1-5(2,3)4/h13-16,22-23,29,36H,5-12,17-21,24-26H2,1-4H3,(H,37,39)(H,40,41);1-4H3/q;+1/p-1
InChIKeyMXYYMXLMICKQLW-UHFFFAOYSA-M
MW683.97 g/mol
LogP5.49
Rot. Bonds20

About 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium

2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium (PubChem CID 159703937) has the molecular formula C40H65N3O6 and a molecular weight of 683.97 g/mol. Its IUPAC name is 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium.

Molecular Properties

Compound Name2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium
PubChem CID159703937
Molecular FormulaC40H65N3O6
Molecular Weight683.97 g/mol
Exact Mass683.49
IUPAC Name2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium
SMILESCCCCOc1ccc(C)c(C(c2cc(OCCCC)ccc2C)C2CCCN(CCCCNC(=O)COCC(=O)[O-])C2)c1.C[N+](C)(C)C
InChIInChI=1S/C36H54N2O6.C4H12N/c1-5-7-20-43-30-15-13-27(3)32(22-30)36(33-23-31(16-14-28(33)4)44-21-8-6-2)29-12-11-19-38(24-29)18-10-9-17-37-34(39)25-42-26-35(40)41;1-5(2,3)4/h13-16,22-23,29,36H,5-12,17-21,24-26H2,1-4H3,(H,37,39)(H,40,41);1-4H3/q;+1/p-1
InChIKeyMXYYMXLMICKQLW-UHFFFAOYSA-M
XLogP5.49
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium with MolForge

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Related Compounds

N-[3-(3-methylpiperidin-1-yl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 133160653
2-(4-chloro-3-methylphenoxy)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide
CID 55715629
2-(4-chloro-3-methylphenoxy)-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
CID 111434042
N'-(4-ethoxy-2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]oxamide
CID 86827115
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
3-(2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]butanamide
CID 86961985
3-(3-bromophenoxy)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55718087
N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 125167110
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)acetamide
CID 111429566
2-[3-(methylamino)piperidin-1-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 119919489
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium?
The IUPAC name of 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium (CID 159703937) is 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium.
What is the SMILES notation for 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium?
The canonical SMILES for 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium is CCCCOc1ccc(C)c(C(c2cc(OCCCC)ccc2C)C2CCCN(CCCCNC(=O)COCC(=O)[O-])C2)c1.C[N+](C)(C)C.
What is the InChIKey of 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium?
The InChIKey is MXYYMXLMICKQLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H54N2O6.C4H12N/c1-5-7-20-43-30-15-13-27(3)32(22-30)36(33-23-31(16-14-28(33)4)44-21-8-6-2)29-12-11-19-38(24-29)18-10-9-17-37-34(39)25-42-26-35(40)41;1-5(2,3)4/h13-16,22-23,29,36H,5-12,17-21,24-26H2,1-4H3,(H,37,39)(H,40,41);1-4H3/q;+1/p-1.
What are the key properties of 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium?
2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium has a molecular weight of 683.97 g/mol, XLogP of 5.49, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[bis(5-butoxy-2-methylphenyl)methyl]piperidin-1-yl]butylamino]-2-oxoethoxy]acetate;tetramethylazanium is sourced from PubChem (CID 159703937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).