N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine

C18H18ClN3O3 — CID 110652286

IUPACN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2nnc(-c3cccc(Cl)c3)o2)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-23-15-7-6-12(8-16(15)24-2)10-20-11-17-21-22-18(25-17)13-4-3-5-14(19)9-13/h3-9,20H,10-11H2,1-2H3
InChIKeyMFIUYUSOZZGGFR-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.70
Rot. Bonds7

About N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine

N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 110652286) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID110652286
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2nnc(-c3cccc(Cl)c3)o2)cc1OC
InChIInChI=1S/C18H18ClN3O3/c1-23-15-7-6-12(8-16(15)24-2)10-20-11-17-21-22-18(25-17)13-4-3-5-14(19)9-13/h3-9,20H,10-11H2,1-2H3
InChIKeyMFIUYUSOZZGGFR-UHFFFAOYSA-N
XLogP3.70
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 110652277
5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651889
4-chloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 110652392
2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 110652780
5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110653175
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
1-(4-butan-2-yloxy-3-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 46987949
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 110653113
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
1-(3-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60975667
2-(3-chlorophenyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153727
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine (CID 110652286) is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CNCc2nnc(-c3cccc(Cl)c3)o2)cc1OC.
What is the InChIKey of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is MFIUYUSOZZGGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-23-15-7-6-12(8-16(15)24-2)10-20-11-17-21-22-18(25-17)13-4-3-5-14(19)9-13/h3-9,20H,10-11H2,1-2H3.
What are the key properties of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 359.81 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 110652286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).