(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide

C18H31N3O3+2 — CID 8693209

IUPAC(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-4-19-18(22)15(2)21-11-9-20(10-12-21)13-14-24-17-7-5-16(23-3)6-8-17/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m0/s1
InChIKeyFNUAKODTSUHQOF-HNNXBMFYSA-P
MW337.46 g/mol
LogP-1.62
Rot. Bonds8

About (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8693209) has the molecular formula C18H31N3O3+2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8693209
Molecular FormulaC18H31N3O3+2
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-4-19-18(22)15(2)21-11-9-20(10-12-21)13-14-24-17-7-5-16(23-3)6-8-17/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m0/s1
InChIKeyFNUAKODTSUHQOF-HNNXBMFYSA-P
XLogP-1.62
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 9259609
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide (CID 8693209) is (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide is CCNC(=O)[C@H](C)[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is FNUAKODTSUHQOF-HNNXBMFYSA-P. The full InChI is InChI=1S/C18H29N3O3/c1-4-19-18(22)15(2)21-11-9-20(10-12-21)13-14-24-17-7-5-16(23-3)6-8-17/h5-8,15H,4,9-14H2,1-3H3,(H,19,22)/p+2/t15-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 337.46 g/mol, XLogP of -1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8693209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).