(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide

C26H30N3O2+ — CID 8726382

IUPAC(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C26H29N3O2/c1-20-9-6-7-14-24(20)28-15-17-29(18-16-28)25(21-10-4-3-5-11-21)26(30)27-22-12-8-13-23(19-22)31-2/h3-14,19,25H,15-18H2,1-2H3,(H,27,30)/p+1/t25-/m0/s1
InChIKeyUUOKAZYXJXXYAT-VWLOTQADSA-O
MW416.55 g/mol
LogP3.09
Rot. Bonds6

About (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide

(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide (PubChem CID 8726382) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
PubChem CID8726382
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3C)CC2)c1
InChIInChI=1S/C26H29N3O2/c1-20-9-6-7-14-24(20)28-15-17-29(18-16-28)25(21-10-4-3-5-11-21)26(30)27-22-12-8-13-23(19-22)31-2/h3-14,19,25H,15-18H2,1-2H3,(H,27,30)/p+1/t25-/m0/s1
InChIKeyUUOKAZYXJXXYAT-VWLOTQADSA-O
XLogP3.09
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2461981
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
CID 2448804
(2R)-N-(3-methoxyphenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
CID 2474003
N-(2,6-dimethylphenyl)-2-phenyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 4986317
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2549165
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4796543
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 98413074
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 8704511
N-(3-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 16508637
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide (CID 8726382) is (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide is COc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3C)CC2)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The InChIKey is UUOKAZYXJXXYAT-VWLOTQADSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-20-9-6-7-14-24(20)28-15-17-29(18-16-28)25(21-10-4-3-5-11-21)26(30)27-22-12-8-13-23(19-22)31-2/h3-14,19,25H,15-18H2,1-2H3,(H,27,30)/p+1/t25-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide has a molecular weight of 416.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 8726382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).