3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H19ClN2O4 — CID 45229136

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C20H19ClN2O4/c21-15-3-1-2-13(8-15)6-7-22-20(24)19-11-16(23-27-19)9-14-4-5-17-18(10-14)26-12-25-17/h1-5,8,10,19H,6-7,9,11-12H2,(H,22,24)
InChIKeyQAEMBCOQEXQISJ-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.12
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45229136) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45229136
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C20H19ClN2O4/c21-15-3-1-2-13(8-15)6-7-22-20(24)19-11-16(23-27-19)9-14-4-5-17-18(10-14)26-12-25-17/h1-5,8,10,19H,6-7,9,11-12H2,(H,22,24)
InChIKeyQAEMBCOQEXQISJ-UHFFFAOYSA-N
XLogP3.12
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499881
3-[(3-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45191142
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26330704
(5S)-3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 25294325
3-[(3-chlorophenyl)methyl]-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45235678
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45229136) is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1cccc(Cl)c1)C1CC(Cc2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QAEMBCOQEXQISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-15-3-1-2-13(8-15)6-7-22-20(24)19-11-16(23-27-19)9-14-4-5-17-18(10-14)26-12-25-17/h1-5,8,10,19H,6-7,9,11-12H2,(H,22,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45229136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).