2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C23H30ClN3O4 — CID 34132427

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)23(20)31-3)14-25-22(28)16-27-9-7-26(8-10-27)15-17-5-4-6-19(24)11-17/h4-6,11-13H,7-10,14-16H2,1-3H3,(H,25,28)
InChIKeyYIAALONYUMOBFT-UHFFFAOYSA-N
MW447.96 g/mol
LogP2.80
Rot. Bonds9

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 34132427) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID34132427
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)23(20)31-3)14-25-22(28)16-27-9-7-26(8-10-27)15-17-5-4-6-19(24)11-17/h4-6,11-13H,7-10,14-16H2,1-3H3,(H,25,28)
InChIKeyYIAALONYUMOBFT-UHFFFAOYSA-N
XLogP2.80
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46558741
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
2-(4-methylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8558409
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-1-yl)acetamide;hydrochloride
CID 11677634
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
N-[(4-chlorophenyl)methyl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195761
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 36847416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 34132427) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is YIAALONYUMOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)23(20)31-3)14-25-22(28)16-27-9-7-26(8-10-27)15-17-5-4-6-19(24)11-17/h4-6,11-13H,7-10,14-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 447.96 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 34132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).