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

C22H19ClN2O4 — CID 2471699

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-27-18-9-7-15(11-17(18)23)25-22(26)21(14-5-3-2-4-6-14)24-16-8-10-19-20(12-16)29-13-28-19/h2-12,21,24H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyYRWRXVKWBMBPIO-NRFANRHFSA-N
MW410.86 g/mol
LogP4.87
Rot. Bonds6

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

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (PubChem CID 2471699) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
PubChem CID2471699
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@@H](Nc2ccc3c(c2)OCO3)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-27-18-9-7-15(11-17(18)23)25-22(26)21(14-5-3-2-4-6-14)24-16-8-10-19-20(12-16)29-13-28-19/h2-12,21,24H,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyYRWRXVKWBMBPIO-NRFANRHFSA-N
XLogP4.87
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4792726
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
(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
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (CID 2471699) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is COc1ccc(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-methoxyphenyl)-2-phenylacetamide?
The InChIKey is YRWRXVKWBMBPIO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-27-18-9-7-15(11-17(18)23)25-22(26)21(14-5-3-2-4-6-14)24-16-8-10-19-20(12-16)29-13-28-19/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-methoxyphenyl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 410.86 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 2471699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).