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

C18H23N3O2 — CID 110652740

IUPAC2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2nnc(CNCCC3=CCCCC3)o2)c1
InChIInChI=1S/C18H23N3O2/c1-22-16-9-5-8-15(12-16)18-21-20-17(23-18)13-19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,19H,2-4,7,10-11,13H2,1H3
InChIKeyKHKCUBLZZLXXJE-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.73
Rot. Bonds7

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

2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 110652740) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID110652740
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2nnc(CNCCC3=CCCCC3)o2)c1
InChIInChI=1S/C18H23N3O2/c1-22-16-9-5-8-15(12-16)18-21-20-17(23-18)13-19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,19H,2-4,7,10-11,13H2,1H3
InChIKeyKHKCUBLZZLXXJE-UHFFFAOYSA-N
XLogP3.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 110652780
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-2-ylmethanamine
CID 110652764
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43110628
methyl N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 110321860
4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652825
2-methoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652841
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline
CID 110652866
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 110652277

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 110652740) is 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is COc1cccc(-c2nnc(CNCCC3=CCCCC3)o2)c1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is KHKCUBLZZLXXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-22-16-9-5-8-15(12-16)18-21-20-17(23-18)13-19-11-10-14-6-3-2-4-7-14/h5-6,8-9,12,19H,2-4,7,10-11,13H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 313.40 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-(cyclohexen-1-yl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 110652740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).