N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine

C22H28N6O2 — CID 123871714

IUPACN,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine
SMILESC=C(C=CC)c1noc(-c2nc(C)n(Cc3cccc(OCCCN(C)C)c3)n2)n1
InChIInChI=1S/C22H28N6O2/c1-6-9-16(2)20-24-22(30-26-20)21-23-17(3)28(25-21)15-18-10-7-11-19(14-18)29-13-8-12-27(4)5/h6-7,9-11,14H,2,8,12-13,15H2,1,3-5H3
InChIKeyFQGDYTQBIIQCCS-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.60
Rot. Bonds10

About N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine

N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine (PubChem CID 123871714) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine
PubChem CID123871714
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine
SMILESC=C(C=CC)c1noc(-c2nc(C)n(Cc3cccc(OCCCN(C)C)c3)n2)n1
InChIInChI=1S/C22H28N6O2/c1-6-9-16(2)20-24-22(30-26-20)21-23-17(3)28(25-21)15-18-10-7-11-19(14-18)29-13-8-12-27(4)5/h6-7,9-11,14H,2,8,12-13,15H2,1,3-5H3
InChIKeyFQGDYTQBIIQCCS-UHFFFAOYSA-N
XLogP3.60
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine with MolForge

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Related Compounds

4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
CID 158174121
N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171926603
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 159767943
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
2-[3-[3-(dimethylamino)propyl]phenoxy]ethanol
CID 170866152
[3-[2-(dimethylamino)ethoxy]phenyl]methylurea
CID 91413450
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
CID 90762189
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
CID 89013607

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine (CID 123871714) is N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine is C=C(C=CC)c1noc(-c2nc(C)n(Cc3cccc(OCCCN(C)C)c3)n2)n1.
What is the InChIKey of N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine?
The InChIKey is FQGDYTQBIIQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-6-9-16(2)20-24-22(30-26-20)21-23-17(3)28(25-21)15-18-10-7-11-19(14-18)29-13-8-12-27(4)5/h6-7,9-11,14H,2,8,12-13,15H2,1,3-5H3.
What are the key properties of N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine has a molecular weight of 408.51 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[[5-methyl-3-(3-penta-1,3-dien-2-yl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-1-yl]methyl]phenoxy]propan-1-amine is sourced from PubChem (CID 123871714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).