N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine

C30H43N3O2 — CID 91167948

IUPACN-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(CC)Cc3ccccc3OC)cc2)n1
InChIInChI=1S/C30H43N3O2/c1-4-6-7-8-9-10-11-12-13-18-29-31-30(35-32-29)26-21-19-25(20-22-26)23-33(5-2)24-27-16-14-15-17-28(27)34-3/h14-17,19-22H,4-13,18,23-24H2,1-3H3
InChIKeyOIXFVHDRLHTPNY-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.84
Rot. Bonds17

About N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine

N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine (PubChem CID 91167948) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
PubChem CID91167948
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC NameN-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(CC)Cc3ccccc3OC)cc2)n1
InChIInChI=1S/C30H43N3O2/c1-4-6-7-8-9-10-11-12-13-18-29-31-30(35-32-29)26-21-19-25(20-22-26)23-33(5-2)24-27-16-14-15-17-28(27)34-3/h14-17,19-22H,4-13,18,23-24H2,1-3H3
InChIKeyOIXFVHDRLHTPNY-UHFFFAOYSA-N
XLogP7.84
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.84
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

2-[(2-methoxyphenyl)methyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 110932771
N-[(3,4-dimethoxyphenyl)methyl]-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 134001018
N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 90953114
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
1-methoxy-2-tetradecylbenzene
CID 69169530
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339298
2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185760
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
CID 101425846
(1R)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 95282474

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine (CID 91167948) is N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine is CCCCCCCCCCCc1noc(-c2ccc(CN(CC)Cc3ccccc3OC)cc2)n1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine?
The InChIKey is OIXFVHDRLHTPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-4-6-7-8-9-10-11-12-13-18-29-31-30(35-32-29)26-21-19-25(20-22-26)23-33(5-2)24-27-16-14-15-17-28(27)34-3/h14-17,19-22H,4-13,18,23-24H2,1-3H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine?
N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine has a molecular weight of 477.69 g/mol, XLogP of 7.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 91167948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).