(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol

C17H25N3O3 — CID 110010046

IUPAC(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(CN(Cc2nc(C)no2)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C17H25N3O3/c1-12(2)16(11-21)20(10-17-18-13(3)19-23-17)9-14-5-7-15(22-4)8-6-14/h5-8,12,16,21H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyAZENZHIYJZGKOM-MRXNPFEDSA-N
MW319.41 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol

(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol (PubChem CID 110010046) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
PubChem CID110010046
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(CN(Cc2nc(C)no2)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C17H25N3O3/c1-12(2)16(11-21)20(10-17-18-13(3)19-23-17)9-14-5-7-15(22-4)8-6-14/h5-8,12,16,21H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyAZENZHIYJZGKOM-MRXNPFEDSA-N
XLogP2.41
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol with MolForge

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Related Compounds

2-[benzyl-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
CID 111432014
2-[benzyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-3-methylbutan-1-ol
CID 111462171
2-[benzyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-methylbutan-1-ol
CID 111462156
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 134038345
4-(4-methoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 61013750
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111272016
2-(4-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106416674
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111271305
4-[[butan-2-yl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
CID 143325081
3-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 60718376
2-[2-(4-methoxyphenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137771
(1S)-1-[4-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 82002108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol (CID 110010046) is (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol is COc1ccc(CN(Cc2nc(C)no2)[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is AZENZHIYJZGKOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)16(11-21)20(10-17-18-13(3)19-23-17)9-14-5-7-15(22-4)8-6-14/h5-8,12,16,21H,9-11H2,1-4H3/t16-/m1/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol?
(2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 319.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 110010046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).