[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

C21H27N2O2+ — CID 2533764

IUPAC[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCc1cc(C)cc(NC(=O)[C@@H]([NH2+]C[C@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C21H26N2O2/c1-15-11-16(2)13-18(12-15)23-21(24)20(17-7-4-3-5-8-17)22-14-19-9-6-10-25-19/h3-5,7-8,11-13,19-20,22H,6,9-10,14H2,1-2H3,(H,23,24)/p+1/t19-,20+/m1/s1
InChIKeyLICCBYYCFOWXFY-UXHICEINSA-O
MW339.46 g/mol
LogP2.73
Rot. Bonds6

About [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 2533764) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID2533764
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCc1cc(C)cc(NC(=O)[C@@H]([NH2+]C[C@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C21H26N2O2/c1-15-11-16(2)13-18(12-15)23-21(24)20(17-7-4-3-5-8-17)22-14-19-9-6-10-25-19/h3-5,7-8,11-13,19-20,22H,6,9-10,14H2,1-2H3,(H,23,24)/p+1/t19-,20+/m1/s1
InChIKeyLICCBYYCFOWXFY-UXHICEINSA-O
XLogP2.73
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium 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

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2453736
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7870239
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-(3,5-dichlorophenyl)-2-(oxolan-2-ylmethylamino)-2-phenylacetamide
CID 3345532
(2S)-N-(3-chloro-4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylacetamide
CID 2442322
2-amino-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 24701080
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7124251
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (CID 2533764) is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is Cc1cc(C)cc(NC(=O)[C@@H]([NH2+]C[C@H]2CCCO2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is LICCBYYCFOWXFY-UXHICEINSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-15-11-16(2)13-18(12-15)23-21(24)20(17-7-4-3-5-8-17)22-14-19-9-6-10-25-19/h3-5,7-8,11-13,19-20,22H,6,9-10,14H2,1-2H3,(H,23,24)/p+1/t19-,20+/m1/s1.
What are the key properties of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 339.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 2533764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).