N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide

C29H39N3O6 — CID 10142987

IUPACN-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C29H39N3O6/c1-6-7-8-9-14-30-26(33)18-32-19-27(34)31(2)23(29(32)35)15-20-10-12-21(13-11-20)22-16-24(36-3)28(38-5)25(17-22)37-4/h10-13,16-17,23H,6-9,14-15,18-19H2,1-5H3,(H,30,33)/t23-/m0/s1
InChIKeyADCUKPKZQVDLCL-QHCPKHFHSA-N
MW525.65 g/mol
LogP3.29
Rot. Bonds13

About N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide

N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 10142987) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID10142987
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC NameN-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C29H39N3O6/c1-6-7-8-9-14-30-26(33)18-32-19-27(34)31(2)23(29(32)35)15-20-10-12-21(13-11-20)22-16-24(36-3)28(38-5)25(17-22)37-4/h10-13,16-17,23H,6-9,14-15,18-19H2,1-5H3,(H,30,33)/t23-/m0/s1
InChIKeyADCUKPKZQVDLCL-QHCPKHFHSA-N
XLogP3.29
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 10142987) is N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide is CCCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is ADCUKPKZQVDLCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-6-7-8-9-14-30-26(33)18-32-19-27(34)31(2)23(29(32)35)15-20-10-12-21(13-11-20)22-16-24(36-3)28(38-5)25(17-22)37-4/h10-13,16-17,23H,6-9,14-15,18-19H2,1-5H3,(H,30,33)/t23-/m0/s1.
What are the key properties of N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 10142987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).