N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide

C24H35N3O2+2 — CID 8795311

IUPACN-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CCCOc2cccc(C)c2)CC1
InChIInChI=1S/C24H33N3O2/c1-3-21-9-4-5-11-23(21)25-24(28)19-27-15-13-26(14-16-27)12-7-17-29-22-10-6-8-20(2)18-22/h4-6,8-11,18H,3,7,12-17,19H2,1-2H3,(H,25,28)/p+2
InChIKeyFHTFYPKOHLIAQW-UHFFFAOYSA-P
MW397.56 g/mol
LogP0.75
Rot. Bonds9

About N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8795311) has the molecular formula C24H35N3O2+2 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8795311
Molecular FormulaC24H35N3O2+2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC NameN-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CCCOc2cccc(C)c2)CC1
InChIInChI=1S/C24H33N3O2/c1-3-21-9-4-5-11-23(21)25-24(28)19-27-15-13-26(14-16-27)12-7-17-29-22-10-6-8-20(2)18-22/h4-6,8-11,18H,3,7,12-17,19H2,1-2H3,(H,25,28)/p+2
InChIKeyFHTFYPKOHLIAQW-UHFFFAOYSA-P
XLogP0.75
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
N-(2-ethylphenyl)-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]acetamide
CID 27121748
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9022310
N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259983
N-[2-(ethylaminomethyl)phenyl]-3-(3-methylphenoxy)propanamide
CID 119439844
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
N-[2-(bromomethyl)phenyl]-3-(3-methylphenoxy)propanamide
CID 114309727
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
4-(3-methylphenoxy)-N-(2-propoxyphenyl)butanamide
CID 112793578

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide (CID 8795311) is N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](CCCOc2cccc(C)c2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is FHTFYPKOHLIAQW-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H33N3O2/c1-3-21-9-4-5-11-23(21)25-24(28)19-27-15-13-26(14-16-27)12-7-17-29-22-10-6-8-20(2)18-22/h4-6,8-11,18H,3,7,12-17,19H2,1-2H3,(H,25,28)/p+2.
What are the key properties of N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 397.56 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8795311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).