2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide

C37H47N3O6 — CID 142167010

IUPAC2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide
SMILESCCCCN1C(=O)[C@@H](C)N(CC(=O)NCCCCc2ccccc2)C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C37H47N3O6/c1-6-7-21-39-31(22-28-16-18-29(19-17-28)30-23-32(44-3)35(46-5)33(24-30)45-4)37(43)40(26(2)36(39)42)25-34(41)38-20-12-11-15-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-24,26,31H,6-7,11-12,15,20-22,25H2,1-5H3,(H,38,41)/t26-,31?/m1/s1
InChIKeyCYEUHGYTZRXVDQ-SYQKMTEESA-N
MW629.80 g/mol
LogP5.29
Rot. Bonds16

About 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide

2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide (PubChem CID 142167010) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide
PubChem CID142167010
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Name2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide
SMILESCCCCN1C(=O)[C@@H](C)N(CC(=O)NCCCCc2ccccc2)C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C37H47N3O6/c1-6-7-21-39-31(22-28-16-18-29(19-17-28)30-23-32(44-3)35(46-5)33(24-30)45-4)37(43)40(26(2)36(39)42)25-34(41)38-20-12-11-15-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-24,26,31H,6-7,11-12,15,20-22,25H2,1-5H3,(H,38,41)/t26-,31?/m1/s1
InChIKeyCYEUHGYTZRXVDQ-SYQKMTEESA-N
XLogP5.29
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide with MolForge

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Related Compounds

2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide
CID 20791887
(3S,6S)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10164519
N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 10302376
(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 142167028
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10185204
4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-undecylpiperazine-2,5-dione
CID 20791921
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889
2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781987
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
N-butyl-2-(4-methoxy-6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 91938943
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide?
The IUPAC name of 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide (CID 142167010) is 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide.
What is the SMILES notation for 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide?
The canonical SMILES for 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide is CCCCN1C(=O)[C@@H](C)N(CC(=O)NCCCCc2ccccc2)C(=O)C1Cc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide?
The InChIKey is CYEUHGYTZRXVDQ-SYQKMTEESA-N. The full InChI is InChI=1S/C37H47N3O6/c1-6-7-21-39-31(22-28-16-18-29(19-17-28)30-23-32(44-3)35(46-5)33(24-30)45-4)37(43)40(26(2)36(39)42)25-34(41)38-20-12-11-15-27-13-9-8-10-14-27/h8-10,13-14,16-19,23-24,26,31H,6-7,11-12,15,20-22,25H2,1-5H3,(H,38,41)/t26-,31?/m1/s1.
What are the key properties of 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide?
2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide has a molecular weight of 629.80 g/mol, XLogP of 5.29, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 142167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).