3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

C21H21Cl2N3O3 — CID 118984725

IUPAC3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-4-28-18-15(22)10-14(11-16(18)23)20(27)24-17(12(2)3)21-25-19(26-29-21)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,24,27)
InChIKeyMXFQNMKILALZFT-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.57
Rot. Bonds7

About 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (PubChem CID 118984725) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
PubChem CID118984725
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-4-28-18-15(22)10-14(11-16(18)23)20(27)24-17(12(2)3)21-25-19(26-29-21)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,24,27)
InChIKeyMXFQNMKILALZFT-UHFFFAOYSA-N
XLogP5.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-ethoxy-4-hydroxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 75457095
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
CID 47078876
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 172898229
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
1-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 95156422
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
CID 51133661
5-(4-methylphenyl)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 118984655

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The IUPAC name of 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (CID 118984725) is 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The canonical SMILES for 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is CCOc1c(Cl)cc(C(=O)NC(c2nc(-c3ccccc3)no2)C(C)C)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The InChIKey is MXFQNMKILALZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-4-28-18-15(22)10-14(11-16(18)23)20(27)24-17(12(2)3)21-25-19(26-29-21)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,24,27).
What are the key properties of 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide has a molecular weight of 434.32 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is sourced from PubChem (CID 118984725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).