N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide

C27H39N3O5 — CID 18452747

IUPACN-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide
SMILESCOc1cc(CC(O)CCN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C27H39N3O5/c1-19-7-6-8-20(2)26(19)28-25(32)18-30-13-11-29(12-14-30)10-9-22(31)15-21-16-23(33-3)27(35-5)24(17-21)34-4/h6-8,16-17,22,31H,9-15,18H2,1-5H3,(H,28,32)
InChIKeyJVHMFQNKWYXIPW-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.88
Rot. Bonds11

About N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide (PubChem CID 18452747) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide
PubChem CID18452747
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide
SMILESCOc1cc(CC(O)CCN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C27H39N3O5/c1-19-7-6-8-20(2)26(19)28-25(32)18-30-13-11-29(12-14-30)10-9-22(31)15-21-16-23(33-3)27(35-5)24(17-21)34-4/h6-8,16-17,22,31H,9-15,18H2,1-5H3,(H,28,32)
InChIKeyJVHMFQNKWYXIPW-UHFFFAOYSA-N
XLogP2.88
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 27850794
N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 18452714
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 12052935
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2,3,4,5-tetradeuterio-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 25227266
N-(2,6-dimethylphenyl)-2-[4-[3-(2-methoxyphenoxy)-2-methylpropyl]piperazin-1-yl]acetamide
CID 71044231
2-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021753
N'-(2,6-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)propanediamide
CID 108953821
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 9480475
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperazin-1-yl]acetamide;molecular hydrogen
CID 162137892

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide (CID 18452747) is N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide is COc1cc(CC(O)CCN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide?
The InChIKey is JVHMFQNKWYXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-19-7-6-8-20(2)26(19)28-25(32)18-30-13-11-29(12-14-30)10-9-22(31)15-21-16-23(33-3)27(35-5)24(17-21)34-4/h6-8,16-17,22,31H,9-15,18H2,1-5H3,(H,28,32).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[3-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 18452747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).