(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide

C22H19FN2O3 — CID 2412890

IUPAC(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C22H19FN2O3/c23-17-7-9-18(10-8-17)25-22(26)21(16-4-2-1-3-5-16)24-13-15-6-11-19-20(12-15)28-14-27-19/h1-12,21,24H,13-14H2,(H,25,26)/t21-/m0/s1
InChIKeyDSAICCPNOXRSEP-NRFANRHFSA-N
MW378.40 g/mol
LogP4.02
Rot. Bonds6

About (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 2412890) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID2412890
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C22H19FN2O3/c23-17-7-9-18(10-8-17)25-22(26)21(16-4-2-1-3-5-16)24-13-15-6-11-19-20(12-15)28-14-27-19/h1-12,21,24H,13-14H2,(H,25,26)/t21-/m0/s1
InChIKeyDSAICCPNOXRSEP-NRFANRHFSA-N
XLogP4.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-2-phenylacetamide
CID 18097364
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 41099183
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
(2R)-2-(benzylamino)-N,2-diphenylacetamide
CID 101449959
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
CID 84750415
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide (CID 2412890) is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide is O=C(Nc1ccc(F)cc1)[C@@H](NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is DSAICCPNOXRSEP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-17-7-9-18(10-8-17)25-22(26)21(16-4-2-1-3-5-16)24-13-15-6-11-19-20(12-15)28-14-27-19/h1-12,21,24H,13-14H2,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide?
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 378.40 g/mol, XLogP of 4.02, 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-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 2412890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).