N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H25FN2O4 — CID 45197203

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CC(Cc3ccc(F)cc3)=NO2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-25(11-10-16-6-9-19(27-2)20(13-16)28-3)22(26)21-14-18(24-29-21)12-15-4-7-17(23)8-5-15/h4-9,13,21H,10-12,14H2,1-3H3
InChIKeyPTHZKKOGASBPDI-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45197203) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45197203
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CC(Cc3ccc(F)cc3)=NO2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-25(11-10-16-6-9-19(27-2)20(13-16)28-3)22(26)21-14-18(24-29-21)12-15-4-7-17(23)8-5-15/h4-9,13,21H,10-12,14H2,1-3H3
InChIKeyPTHZKKOGASBPDI-UHFFFAOYSA-N
XLogP3.23
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidine-4-carboxamide
CID 38010862
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741
ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761315
azocan-1-yl-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45233150
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1071409
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
CID 139763451
1-(2,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55575180
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 4143530
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 31147863

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45197203) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(CCN(C)C(=O)C2CC(Cc3ccc(F)cc3)=NO2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PTHZKKOGASBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-25(11-10-16-6-9-19(27-2)20(13-16)28-3)22(26)21-14-18(24-29-21)12-15-4-7-17(23)8-5-15/h4-9,13,21H,10-12,14H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45197203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).