4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole

C44H42N6O2 — CID 135210846

IUPAC4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole
SMILESCCc1c(N)ccc(-c2nnc(-c3ccc(N)c(CC)c3CC)o2)c1CC.c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1
InChIInChI=1S/C22H28N4O.C22H14N2O/c1-5-13-15(7-3)19(23)11-9-17(13)21-25-26-22(27-21)18-10-12-20(24)16(8-4)14(18)6-2;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h9-12H,5-8,23-24H2,1-4H3;1-14H
InChIKeyYHGWHTPGSHMBSB-UHFFFAOYSA-N
MW686.86 g/mol
LogP10.53
Rot. Bonds8

About 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole

4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole (PubChem CID 135210846) has the molecular formula C44H42N6O2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole
PubChem CID135210846
Molecular FormulaC44H42N6O2
Molecular Weight686.86 g/mol
Exact Mass686.34
IUPAC Name4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole
SMILESCCc1c(N)ccc(-c2nnc(-c3ccc(N)c(CC)c3CC)o2)c1CC.c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1
InChIInChI=1S/C22H28N4O.C22H14N2O/c1-5-13-15(7-3)19(23)11-9-17(13)21-25-26-22(27-21)18-10-12-20(24)16(8-4)14(18)6-2;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h9-12H,5-8,23-24H2,1-4H3;1-14H
InChIKeyYHGWHTPGSHMBSB-UHFFFAOYSA-N
XLogP10.53
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9,10-Anthracenedione, 2,2'-[1,4-phenylenebis(1,3,4-oxadiazole-5,2-diyl)]bis[1-amino-
CID 104283
4,4'-[1,4-Phenylenedi(1,3,4-oxadiazole-5,2-diyl)]dianiline
CID 44614452
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 25284207
6-[5-[4-Amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]naphthalen-2-amine
CID 167165400
4,4'-{1,3,4-Oxadiazole-2,5-diylbis[(2-methyl-4,1-phenylene)hydrazin-2-yl-1-ylidene]}bis(N-methyl-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid)
CID 154734893
6-[5-[4-Methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]naphthalen-2-amine
CID 165027490
1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine
CID 2243707
4-[5-(4-Amino-2,3-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dimethylaniline
CID 19829029
3-N,3-N,9-N,9-N-tetrakis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]perylene-3,9-diamine
CID 20710071
4-N-naphthalen-1-yl-4-N-[4-[5-[4-[N-naphthalen-1-yl-4-(N-phenylanilino)anilino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 22983496
3,5-Bis(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)aniline
CID 23335084
4-N-[4-[5-[4-(N-naphthalen-1-ylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 58625364

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole?
The IUPAC name of 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole (CID 135210846) is 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole is CCc1c(N)ccc(-c2nnc(-c3ccc(N)c(CC)c3CC)o2)c1CC.c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1.
What is the InChIKey of 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole?
The InChIKey is YHGWHTPGSHMBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.C22H14N2O/c1-5-13-15(7-3)19(23)11-9-17(13)21-25-26-22(27-21)18-10-12-20(24)16(8-4)14(18)6-2;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h9-12H,5-8,23-24H2,1-4H3;1-14H.
What are the key properties of 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole?
4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole has a molecular weight of 686.86 g/mol, XLogP of 10.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-2,3-diethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-diethylaniline;2,5-dinaphthalen-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 135210846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).