N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide

C22H30N3O4+ — CID 8528777

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-23(15-17-8-9-20(28-2)21(14-17)29-3)22(27)16-24-10-12-25(13-11-24)18-6-4-5-7-19(18)26/h4-9,14,26H,10-13,15-16H2,1-3H3/p+1
InChIKeyFRZYDKXITRIAPE-UHFFFAOYSA-O
MW400.50 g/mol
LogP0.77
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide (PubChem CID 8528777) has the molecular formula C22H30N3O4+ and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
PubChem CID8528777
Molecular FormulaC22H30N3O4+
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-23(15-17-8-9-20(28-2)21(14-17)29-3)22(27)16-24-10-12-25(13-11-24)18-6-4-5-7-19(18)26/h4-9,14,26H,10-13,15-16H2,1-3H3/p+1
InChIKeyFRZYDKXITRIAPE-UHFFFAOYSA-O
XLogP0.77
TPSA66.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725618
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595564
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9346527
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688370
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 36846103
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18111690
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide (CID 8528777) is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide is COc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The InChIKey is FRZYDKXITRIAPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O4/c1-23(15-17-8-9-20(28-2)21(14-17)29-3)22(27)16-24-10-12-25(13-11-24)18-6-4-5-7-19(18)26/h4-9,14,26H,10-13,15-16H2,1-3H3/p+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide has a molecular weight of 400.50 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide is sourced from PubChem (CID 8528777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).