N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide

C23H32N3O3+ — CID 8587240

IUPACN-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
SMILESCCOc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-4-29-22-9-5-19(6-10-22)17-24(2)23(27)18-25-13-15-26(16-14-25)20-7-11-21(28-3)12-8-20/h5-12H,4,13-18H2,1-3H3/p+1
InChIKeyKTFWDBYFMJZTMM-UHFFFAOYSA-O
MW398.53 g/mol
LogP1.46
Rot. Bonds8

About N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide

N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide (PubChem CID 8587240) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
PubChem CID8587240
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
SMILESCCOc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-4-29-22-9-5-19(6-10-22)17-24(2)23(27)18-25-13-15-26(16-14-25)20-7-11-21(28-3)12-8-20/h5-12H,4,13-18H2,1-3H3/p+1
InChIKeyKTFWDBYFMJZTMM-UHFFFAOYSA-O
XLogP1.46
TPSA46.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
CID 8587066
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688370
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772893
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 51240858
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(4-propanoylphenoxy)acetamide
CID 55416112
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8528777
2-(4-iodophenoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 55416309
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 34470758

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide (CID 8587240) is N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide is CCOc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
The InChIKey is KTFWDBYFMJZTMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-4-29-22-9-5-19(6-10-22)17-24(2)23(27)18-25-13-15-26(16-14-25)20-7-11-21(28-3)12-8-20/h5-12H,4,13-18H2,1-3H3/p+1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide?
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide has a molecular weight of 398.53 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide is sourced from PubChem (CID 8587240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).