N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine

C20H27N3O4 — CID 51952589

IUPACN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2nnc(CN(C[C@H]3CCCO3)C[C@@H]3CCCO3)o2)cc1
InChIInChI=1S/C20H27N3O4/c1-24-16-8-6-15(7-9-16)20-22-21-19(27-20)14-23(12-17-4-2-10-25-17)13-18-5-3-11-26-18/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18+
InChIKeyXSQYBASUNWKEDH-HDICACEKSA-N
MW373.45 g/mol
LogP2.91
Rot. Bonds8

About N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine

N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine (PubChem CID 51952589) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
PubChem CID51952589
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2nnc(CN(C[C@H]3CCCO3)C[C@@H]3CCCO3)o2)cc1
InChIInChI=1S/C20H27N3O4/c1-24-16-8-6-15(7-9-16)20-22-21-19(27-20)14-23(12-17-4-2-10-25-17)13-18-5-3-11-26-18/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18+
InChIKeyXSQYBASUNWKEDH-HDICACEKSA-N
XLogP2.91
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine with MolForge

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Related Compounds

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47078030
N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92595723
N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
CID 95761789
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53166965
5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962866
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanol
CID 3041371
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl-prop-2-enylamino]ethanol
CID 111423799
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[(2R)-oxan-2-yl]methyl]propan-2-amine
CID 97157305
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)-N-(oxolan-2-ylmethyl)methanamine
CID 46962832
methyl 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964095
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine (CID 51952589) is N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine is COc1ccc(-c2nnc(CN(C[C@H]3CCCO3)C[C@@H]3CCCO3)o2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The InChIKey is XSQYBASUNWKEDH-HDICACEKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-24-16-8-6-15(7-9-16)20-22-21-19(27-20)14-23(12-17-4-2-10-25-17)13-18-5-3-11-26-18/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18+.
What are the key properties of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine has a molecular weight of 373.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-[(2S)-oxolan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine is sourced from PubChem (CID 51952589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).