N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline

C18H18ClN3O2 — CID 100670031

IUPACN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
SMILESCO[C@H](C)c1cccc(NCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C18H18ClN3O2/c1-12(23-2)13-5-4-8-16(10-13)20-11-17-21-18(22-24-17)14-6-3-7-15(19)9-14/h3-10,12,20H,11H2,1-2H3/t12-/m1/s1
InChIKeySCBKZVUCESXWNZ-GFCCVEGCSA-N
MW343.81 g/mol
LogP4.71
Rot. Bonds6

About N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline (PubChem CID 100670031) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline.

Molecular Properties

Compound NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
PubChem CID100670031
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
SMILESCO[C@H](C)c1cccc(NCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C18H18ClN3O2/c1-12(23-2)13-5-4-8-16(10-13)20-11-17-21-18(22-24-17)14-6-3-7-15(19)9-14/h3-10,12,20H,11H2,1-2H3/t12-/m1/s1
InChIKeySCBKZVUCESXWNZ-GFCCVEGCSA-N
XLogP4.71
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline with MolForge

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Related Compounds

3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837591
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxyethyl)aniline
CID 75378220
3-(3-chlorophenyl)-5-[(dimethylsulfamoylamino)methyl]-1,2,4-oxadiazole
CID 110293621
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
5-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 100749957
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline?
The IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline (CID 100670031) is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline.
What is the SMILES notation for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline?
The canonical SMILES for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline is CO[C@H](C)c1cccc(NCc2nc(-c3cccc(Cl)c3)no2)c1.
What is the InChIKey of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline?
The InChIKey is SCBKZVUCESXWNZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-12(23-2)13-5-4-8-16(10-13)20-11-17-21-18(22-24-17)14-6-3-7-15(19)9-14/h3-10,12,20H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline?
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline has a molecular weight of 343.81 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline is sourced from PubChem (CID 100670031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).