(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide

C24H24N2O3 — CID 41143433

IUPAC(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](NCc2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c1-16-8-9-17(2)20(12-16)26-24(27)23(19-6-4-3-5-7-19)25-14-18-10-11-21-22(13-18)29-15-28-21/h3-13,23,25H,14-15H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyQEXYCNOYYRHSMJ-QHCPKHFHSA-N
MW388.47 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 41143433) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID41143433
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](NCc2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c1-16-8-9-17(2)20(12-16)26-24(27)23(19-6-4-3-5-7-19)25-14-18-10-11-21-22(13-18)29-15-28-21/h3-13,23,25H,14-15H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyQEXYCNOYYRHSMJ-QHCPKHFHSA-N
XLogP4.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]-2-phenylacetamide
CID 7928830
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 2412890
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-2-phenylacetamide
CID 18097364
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429
(2R)-N-(2,5-dimethylphenyl)-2-(2-methylpropylamino)-2-phenylacetamide
CID 2396119
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 40811390
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
CID 84750415
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963764
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylanilino)-2-phenylacetamide
CID 7928697
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 92509537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 41143433) is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](NCc2ccc3c(c2)OCO3)c2ccccc2)c1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is QEXYCNOYYRHSMJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16-8-9-17(2)20(12-16)26-24(27)23(19-6-4-3-5-7-19)25-14-18-10-11-21-22(13-18)29-15-28-21/h3-13,23,25H,14-15H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 388.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 41143433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).