(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C22H30N3O3+ — CID 9461943

IUPAC(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N3O3/c1-4-28-21-8-6-5-7-20(21)23-22(26)17(2)24-13-15-25(16-14-24)18-9-11-19(27-3)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,23,26)/p+1/t17-/m0/s1
InChIKeyCAHUMDKQGAYDPG-KRWDZBQOSA-O
MW384.50 g/mol
LogP1.83
Rot. Bonds7

About (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9461943) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9461943
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N3O3/c1-4-28-21-8-6-5-7-20(21)23-22(26)17(2)24-13-15-25(16-14-24)18-9-11-19(27-3)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,23,26)/p+1/t17-/m0/s1
InChIKeyCAHUMDKQGAYDPG-KRWDZBQOSA-O
XLogP1.83
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
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

(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9430869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9461943) is (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is CCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is CAHUMDKQGAYDPG-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-4-28-21-8-6-5-7-20(21)23-22(26)17(2)24-13-15-25(16-14-24)18-9-11-19(27-3)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,23,26)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 384.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9461943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).