(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide

C25H35N3O2+2 — CID 8010689

IUPAC(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-19-10-11-20(2)23(17-19)26-25(29)24(21-7-4-3-5-8-21)28-14-12-27(13-15-28)18-22-9-6-16-30-22/h3-5,7-8,10-11,17,22,24H,6,9,12-16,18H2,1-2H3,(H,26,29)/p+2/t22-,24+/m0/s1
InChIKeyOYEAIDPUMHODSQ-LADGPHEKSA-P
MW409.57 g/mol
LogP0.95
Rot. Bonds6

About (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide

(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide (PubChem CID 8010689) has the molecular formula C25H35N3O2+2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
PubChem CID8010689
Molecular FormulaC25H35N3O2+2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-19-10-11-20(2)23(17-19)26-25(29)24(21-7-4-3-5-8-21)28-14-12-27(13-15-28)18-22-9-6-16-30-22/h3-5,7-8,10-11,17,22,24H,6,9,12-16,18H2,1-2H3,(H,26,29)/p+2/t22-,24+/m0/s1
InChIKeyOYEAIDPUMHODSQ-LADGPHEKSA-P
XLogP0.95
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
(3S)-1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9116499
(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9268351
(2R)-N-(2,5-dimethylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41138245
(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide
CID 11920718
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7870239
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41111447
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
N-(2,5-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016066
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)urea
CID 110706691

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide (CID 8010689) is (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide?
The InChIKey is OYEAIDPUMHODSQ-LADGPHEKSA-P. The full InChI is InChI=1S/C25H33N3O2/c1-19-10-11-20(2)23(17-19)26-25(29)24(21-7-4-3-5-8-21)28-14-12-27(13-15-28)18-22-9-6-16-30-22/h3-5,7-8,10-11,17,22,24H,6,9,12-16,18H2,1-2H3,(H,26,29)/p+2/t22-,24+/m0/s1.
What are the key properties of (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide?
(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide has a molecular weight of 409.57 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 8010689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).