3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide

C22H25ClN4O2 — CID 86805920

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide
SMILESCN(C)CCc1ccc(CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H25ClN4O2/c1-27(2)14-13-16-3-5-17(6-4-16)15-24-20(28)11-12-21-25-22(26-29-21)18-7-9-19(23)10-8-18/h3-10H,11-15H2,1-2H3,(H,24,28)
InChIKeyLHXHEJGKXFLLBG-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.74
Rot. Bonds9

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide (PubChem CID 86805920) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide
PubChem CID86805920
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide
SMILESCN(C)CCc1ccc(CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H25ClN4O2/c1-27(2)14-13-16-3-5-17(6-4-16)15-24-20(28)11-12-21-25-22(26-29-21)18-7-9-19(23)10-8-18/h3-10H,11-15H2,1-2H3,(H,24,28)
InChIKeyLHXHEJGKXFLLBG-UHFFFAOYSA-N
XLogP3.74
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31544496
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
CID 18110149
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 51219329
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86825780
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
N-[(4-chlorophenyl)methyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 38767491
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide (CID 86805920) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide is CN(C)CCc1ccc(CNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide?
The InChIKey is LHXHEJGKXFLLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-27(2)14-13-16-3-5-17(6-4-16)15-24-20(28)11-12-21-25-22(26-29-21)18-7-9-19(23)10-8-18/h3-10H,11-15H2,1-2H3,(H,24,28).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide has a molecular weight of 412.92 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide is sourced from PubChem (CID 86805920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).