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

C23H32N3O3+ — CID 9430399

IUPAC(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2OC)CC1
InChIInChI=1S/C23H31N3O3/c1-4-29-22-12-8-6-10-20(22)26-15-13-25(14-16-26)18(2)23(27)24-17-19-9-5-7-11-21(19)28-3/h5-12,18H,4,13-17H2,1-3H3,(H,24,27)/p+1/t18-/m0/s1
InChIKeyWNYBPLBQQVGRJD-SFHVURJKSA-O
MW398.53 g/mol
LogP1.50
Rot. Bonds8

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

(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 9430399) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID9430399
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2OC)CC1
InChIInChI=1S/C23H31N3O3/c1-4-29-22-12-8-6-10-20(22)26-15-13-25(14-16-26)18(2)23(27)24-17-19-9-5-7-11-21(19)28-3/h5-12,18H,4,13-17H2,1-3H3,(H,24,27)/p+1/t18-/m0/s1
InChIKeyWNYBPLBQQVGRJD-SFHVURJKSA-O
XLogP1.50
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432728
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
4-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 39722655
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469
(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-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 9430399) is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is CCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2OC)CC1.
What is the InChIKey of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is WNYBPLBQQVGRJD-SFHVURJKSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-4-29-22-12-8-6-10-20(22)26-15-13-25(14-16-26)18(2)23(27)24-17-19-9-5-7-11-21(19)28-3/h5-12,18H,4,13-17H2,1-3H3,(H,24,27)/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 398.53 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9430399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).