(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

C22H19ClN2O3 — CID 2565303

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-14-7-8-16(11-18(14)23)25-22(26)21(15-5-3-2-4-6-15)24-17-9-10-19-20(12-17)28-13-27-19/h2-12,21,24H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyGGEZAVWPMOOVLV-NRFANRHFSA-N
MW394.86 g/mol
LogP5.17
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (PubChem CID 2565303) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
PubChem CID2565303
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-14-7-8-16(11-18(14)23)25-22(26)21(15-5-3-2-4-6-15)24-17-9-10-19-20(12-17)28-13-27-19/h2-12,21,24H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyGGEZAVWPMOOVLV-NRFANRHFSA-N
XLogP5.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.17
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-methoxyphenyl)-2-phenylacetamide
CID 2471699
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 8934021
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
3-[[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]amino]-N-cyclopropylbenzamide
CID 41081211
(2S)-2-(1,3-benzodioxol-5-ylamino)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119455
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4792726
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357599
(2R)-N-(3-chloro-4-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylacetamide
CID 8918904
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (CID 2565303) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The InChIKey is GGEZAVWPMOOVLV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-14-7-8-16(11-18(14)23)25-22(26)21(15-5-3-2-4-6-15)24-17-9-10-19-20(12-17)28-13-27-19/h2-12,21,24H,13H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide has a molecular weight of 394.86 g/mol, XLogP of 5.17, 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-chloro-4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 2565303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).