N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine

C26H35N3O2 — CID 21108907

IUPACN,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc(CCCCCCCc3ccccc3)o2)cc1
InChIInChI=1S/C26H35N3O2/c1-29(2)20-11-21-30-24-18-16-23(17-19-24)26-28-27-25(31-26)15-10-5-3-4-7-12-22-13-8-6-9-14-22/h6,8-9,13-14,16-19H,3-5,7,10-12,15,20-21H2,1-2H3
InChIKeyXEKDSUCZJVIQHQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.80
Rot. Bonds14

About N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine (PubChem CID 21108907) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
PubChem CID21108907
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc(CCCCCCCc3ccccc3)o2)cc1
InChIInChI=1S/C26H35N3O2/c1-29(2)20-11-21-30-24-18-16-23(17-19-24)26-28-27-25(31-26)15-10-5-3-4-7-12-22-13-8-6-9-14-22/h6,8-9,13-14,16-19H,3-5,7,10-12,15,20-21H2,1-2H3
InChIKeyXEKDSUCZJVIQHQ-UHFFFAOYSA-N
XLogP5.80
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol
CID 21108518
N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 58884787
N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
CID 21108916
2-(2-phenoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 110656027
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971
2-(7-phenylheptyl)-5-pyridin-2-yl-1,3,4-oxadiazole
CID 44577785
N-[3-(dimethylamino)propyl]-4-[5-(3-phenylpropylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108980
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine (CID 21108907) is N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2nnc(CCCCCCCc3ccccc3)o2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is XEKDSUCZJVIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-29(2)20-11-21-30-24-18-16-23(17-19-24)26-28-27-25(31-26)15-10-5-3-4-7-12-22-13-8-6-9-14-22/h6,8-9,13-14,16-19H,3-5,7,10-12,15,20-21H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 421.59 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 21108907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).