1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine

C22H26ClN5O — CID 59643556

IUPAC1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3noc(CNCc4ccc(Cl)cc4)n3)cc2)C1
InChIInChI=1S/C22H26ClN5O/c1-27(2)20-11-12-28(15-20)19-9-5-17(6-10-19)22-25-21(29-26-22)14-24-13-16-3-7-18(23)8-4-16/h3-10,20,24H,11-15H2,1-2H3
InChIKeyROMODKJDEABKGC-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 59643556) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID59643556
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3noc(CNCc4ccc(Cl)cc4)n3)cc2)C1
InChIInChI=1S/C22H26ClN5O/c1-27(2)20-11-12-28(15-20)19-9-5-17(6-10-19)22-25-21(29-26-22)14-24-13-16-3-7-18(23)8-4-16/h3-10,20,24H,11-15H2,1-2H3
InChIKeyROMODKJDEABKGC-UHFFFAOYSA-N
XLogP3.82
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Related Compounds

[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methanol
CID 68574706
N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 59643509
3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42101265
(3S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153604
(3S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopentyl-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153690
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971323
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
(3R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 30153628
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
CID 24714583
N-(2-aminophenyl)-4-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 118735150
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
CID 119160473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 59643556) is 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2ccc(-c3noc(CNCc4ccc(Cl)cc4)n3)cc2)C1.
What is the InChIKey of 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is ROMODKJDEABKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-27(2)20-11-12-28(15-20)19-9-5-17(6-10-19)22-25-21(29-26-22)14-24-13-16-3-7-18(23)8-4-16/h3-10,20,24H,11-15H2,1-2H3.
What are the key properties of 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 411.94 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[(4-chlorophenyl)methylamino]methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 59643556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).