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

C18H18ClN3O2 — CID 110652780

IUPAC2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2nnc(CNCCc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C18H18ClN3O2/c1-23-16-4-2-3-14(11-16)18-22-21-17(24-18)12-20-10-9-13-5-7-15(19)8-6-13/h2-8,11,20H,9-10,12H2,1H3
InChIKeyUNXHSDKJDCWWMS-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.73
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 110652780) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID110652780
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2nnc(CNCCc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C18H18ClN3O2/c1-23-16-4-2-3-14(11-16)18-22-21-17(24-18)12-20-10-9-13-5-7-15(19)8-6-13/h2-8,11,20H,9-10,12H2,1H3
InChIKeyUNXHSDKJDCWWMS-UHFFFAOYSA-N
XLogP3.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 110652740
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 110652277
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 687081
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
2-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208566
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-2-ylmethanamine
CID 110652764
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 110652780) is 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is COc1cccc(-c2nnc(CNCCc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is UNXHSDKJDCWWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-23-16-4-2-3-14(11-16)18-22-21-17(24-18)12-20-10-9-13-5-7-15(19)8-6-13/h2-8,11,20H,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 343.81 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 110652780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).