(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine

C20H29N3O3 — CID 164631098

IUPAC(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCCN(Cc1nc(-c2ccc(C)c(OC)c2)no1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H29N3O3/c1-6-23(16-9-10-25-20(3,4)12-16)13-18-21-19(22-26-18)15-8-7-14(2)17(11-15)24-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyBSBOMDXRIUTXJG-INIZCTEOSA-N
MW359.47 g/mol
LogP3.83
Rot. Bonds6

About (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine

(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine (PubChem CID 164631098) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound Name(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine
PubChem CID164631098
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCCN(Cc1nc(-c2ccc(C)c(OC)c2)no1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H29N3O3/c1-6-23(16-9-10-25-20(3,4)12-16)13-18-21-19(22-26-18)15-8-7-14(2)17(11-15)24-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyBSBOMDXRIUTXJG-INIZCTEOSA-N
XLogP3.83
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine with MolForge

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Related Compounds

N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylcyclopropanamine
CID 75484551
N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 55865766
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylbenzamide
CID 6494950
1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 8895983
3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 136543131
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylazetidin-3-amine
CID 66181534
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
CID 6494890
N-[(2,5-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 134007205
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpiperidin-4-amine
CID 119933143
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-4-methoxybenzamide
CID 6494677

Frequently Asked Questions

What is the IUPAC name of (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine (CID 164631098) is (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine is CCN(Cc1nc(-c2ccc(C)c(OC)c2)no1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is BSBOMDXRIUTXJG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-6-23(16-9-10-25-20(3,4)12-16)13-18-21-19(22-26-18)15-8-7-14(2)17(11-15)24-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3/t16-/m0/s1.
What are the key properties of (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine?
(4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 359.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-ethyl-N-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 164631098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).