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

C22H30N3O3+ — CID 8688370

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESCOc1cccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3)CC2)c1OC
InChIInChI=1S/C22H29N3O3/c1-23(16-18-8-7-11-20(27-2)22(18)28-3)21(26)17-24-12-14-25(15-13-24)19-9-5-4-6-10-19/h4-11H,12-17H2,1-3H3/p+1
InChIKeyOWJWCSODQUEHPD-UHFFFAOYSA-O
MW384.50 g/mol
LogP1.07
Rot. Bonds7

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

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8688370) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID8688370
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESCOc1cccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3)CC2)c1OC
InChIInChI=1S/C22H29N3O3/c1-23(16-18-8-7-11-20(27-2)22(18)28-3)21(26)17-24-12-14-25(15-13-24)19-9-5-4-6-10-19/h4-11H,12-17H2,1-3H3/p+1
InChIKeyOWJWCSODQUEHPD-UHFFFAOYSA-O
XLogP1.07
TPSA46.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688394
2-(4-aminopiperidin-1-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119907420
methyl 1-[2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741851
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8528777
4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24534606
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648390

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 8688370) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is COc1cccc(CN(C)C(=O)C[NH+]2CCN(c3ccccc3)CC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is OWJWCSODQUEHPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-23(16-18-8-7-11-20(27-2)22(18)28-3)21(26)17-24-12-14-25(15-13-24)19-9-5-4-6-10-19/h4-11H,12-17H2,1-3H3/p+1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 384.50 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8688370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).