N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine

C16H19N3O4 — CID 18870641

IUPACN-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
SMILESCOC1C=CC(CNCc2nnc(-c3ccccc3)o2)(OC)O1
InChIInChI=1S/C16H19N3O4/c1-20-14-8-9-16(21-2,23-14)11-17-10-13-18-19-15(22-13)12-6-4-3-5-7-12/h3-9,14,17H,10-11H2,1-2H3
InChIKeyRRYSQPQQDSEURR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.73
Rot. Bonds7

About N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine

N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine (PubChem CID 18870641) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
PubChem CID18870641
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC NameN-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
SMILESCOC1C=CC(CNCc2nnc(-c3ccccc3)o2)(OC)O1
InChIInChI=1S/C16H19N3O4/c1-20-14-8-9-16(21-2,23-14)11-17-10-13-18-19-15(22-13)12-6-4-3-5-7-12/h3-9,14,17H,10-11H2,1-2H3
InChIKeyRRYSQPQQDSEURR-UHFFFAOYSA-N
XLogP1.73
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
2,2,3,3-tetramethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclopropan-1-amine
CID 79359225
N-[(2-methylthiolan-2-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 80723518
1-(3-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60975667
2,2-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 115406813
1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclobutan-1-amine
CID 113485458
1-(1,2-oxazol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 81177965
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
1-(6-methyl-3-pyridinyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 62995674
1-(3-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60976880
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 115571404

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The IUPAC name of N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine (CID 18870641) is N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine.
What is the SMILES notation for N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The canonical SMILES for N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine is COC1C=CC(CNCc2nnc(-c3ccccc3)o2)(OC)O1.
What is the InChIKey of N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
The InChIKey is RRYSQPQQDSEURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-20-14-8-9-16(21-2,23-14)11-17-10-13-18-19-15(22-13)12-6-4-3-5-7-12/h3-9,14,17H,10-11H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine?
N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine has a molecular weight of 317.34 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine is sourced from PubChem (CID 18870641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).