N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C21H30N5O3+ — CID 8595564

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N5O3/c1-4-25(15-17-6-7-18(28-2)19(14-17)29-3)20(27)16-24-10-12-26(13-11-24)21-22-8-5-9-23-21/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1
InChIKeyVBOYQEDFVXNYDW-UHFFFAOYSA-O
MW400.50 g/mol
LogP0.25
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8595564) has the molecular formula C21H30N5O3+ and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8595564
Molecular FormulaC21H30N5O3+
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N5O3/c1-4-25(15-17-6-7-18(28-2)19(14-17)29-3)20(27)16-24-10-12-26(13-11-24)21-22-8-5-9-23-21/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1
InChIKeyVBOYQEDFVXNYDW-UHFFFAOYSA-O
XLogP0.25
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596283
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8528777
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542693
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 7874412
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N-ethylacetamide
CID 78808317
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595261
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8595564) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is VBOYQEDFVXNYDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5O3/c1-4-25(15-17-6-7-18(28-2)19(14-17)29-3)20(27)16-24-10-12-26(13-11-24)21-22-8-5-9-23-21/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 0.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8595564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).