(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C21H21N3O4 — CID 34710983

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H21N3O4/c1-14-10-19(23-28-14)22-21(25)20(16-6-4-3-5-7-16)24(2)12-15-8-9-17-18(11-15)27-13-26-17/h3-11,20H,12-13H2,1-2H3,(H,22,23,25)/t20-/m1/s1
InChIKeyVASWGRHXNQRJCC-HXUWFJFHSA-N
MW379.42 g/mol
LogP3.52
Rot. Bonds6

About (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 34710983) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID34710983
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H21N3O4/c1-14-10-19(23-28-14)22-21(25)20(16-6-4-3-5-7-16)24(2)12-15-8-9-17-18(11-15)27-13-26-17/h3-11,20H,12-13H2,1-2H3,(H,22,23,25)/t20-/m1/s1
InChIKeyVASWGRHXNQRJCC-HXUWFJFHSA-N
XLogP3.52
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 34710973
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 26650360
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-phenylacetamide
CID 40898420
2-[(2-amino-2-oxoethyl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 56814559
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
(2R)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34714704
2-[4-hydroxybutyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 166219948
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-phenylacetamide
CID 16576213
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34717220
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41142462
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 34710983) is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is Cc1cc(NC(=O)[C@@H](c2ccccc2)N(C)Cc2ccc3c(c2)OCO3)no1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is VASWGRHXNQRJCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-10-19(23-28-14)22-21(25)20(16-6-4-3-5-7-16)24(2)12-15-8-9-17-18(11-15)27-13-26-17/h3-11,20H,12-13H2,1-2H3,(H,22,23,25)/t20-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 379.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 34710983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).