(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide

C23H32N3O2+ — CID 9460062

IUPAC(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H31N3O2/c1-5-28-22-12-7-6-10-20(22)24-23(27)19(4)25-13-15-26(16-14-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyHNBDQWYNVAMXKZ-IBGZPJMESA-O
MW382.53 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide

(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 9460062) has the molecular formula C23H32N3O2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID9460062
Molecular FormulaC23H32N3O2+
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H31N3O2/c1-5-28-22-12-7-6-10-20(22)24-23(27)19(4)25-13-15-26(16-14-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyHNBDQWYNVAMXKZ-IBGZPJMESA-O
XLogP2.43
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9430869
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (CID 9460062) is (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is HNBDQWYNVAMXKZ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H31N3O2/c1-5-28-22-12-7-6-10-20(22)24-23(27)19(4)25-13-15-26(16-14-25)21-11-8-9-17(2)18(21)3/h6-12,19H,5,13-16H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 382.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 9460062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).