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

C23H22N2O3 — CID 8934021

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C23H22N2O3/c1-15-10-16(2)12-19(11-15)25-23(26)22(17-6-4-3-5-7-17)24-18-8-9-20-21(13-18)28-14-27-20/h3-13,22,24H,14H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyMFXIXUDQCGWCTA-QFIPXVFZSA-N
MW374.44 g/mol
LogP4.82
Rot. Bonds5

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

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 8934021) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
PubChem CID8934021
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C23H22N2O3/c1-15-10-16(2)12-19(11-15)25-23(26)22(17-6-4-3-5-7-17)24-18-8-9-20-21(13-18)28-14-27-20/h3-13,22,24H,14H2,1-2H3,(H,25,26)/t22-/m0/s1
InChIKeyMFXIXUDQCGWCTA-QFIPXVFZSA-N
XLogP4.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699
(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 8761063
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119455
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
CID 7509426
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-phenylacetamide
CID 78807692
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 2412890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide (CID 8934021) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide is Cc1cc(C)cc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)c1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is MFXIXUDQCGWCTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-10-16(2)12-19(11-15)25-23(26)22(17-6-4-3-5-7-17)24-18-8-9-20-21(13-18)28-14-27-20/h3-13,22,24H,14H2,1-2H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 374.44 g/mol, XLogP of 4.82, 5 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-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 8934021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).