(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine

C22H25N3O3 — CID 157162663

IUPAC(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine
SMILESCCOc1ccc(Cc2nc(-c3cccc4c3CC[C@@H]4N)no2)cc1OCC
InChIInChI=1S/C22H25N3O3/c1-3-26-19-11-8-14(12-20(19)27-4-2)13-21-24-22(25-28-21)17-7-5-6-16-15(17)9-10-18(16)23/h5-8,11-12,18H,3-4,9-10,13,23H2,1-2H3/t18-/m0/s1
InChIKeySLHOZKUDTSYGAN-SFHVURJKSA-N
MW379.46 g/mol
LogP4.07
Rot. Bonds7

About (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine

(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 157162663) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine
PubChem CID157162663
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine
SMILESCCOc1ccc(Cc2nc(-c3cccc4c3CC[C@@H]4N)no2)cc1OCC
InChIInChI=1S/C22H25N3O3/c1-3-26-19-11-8-14(12-20(19)27-4-2)13-21-24-22(25-28-21)17-7-5-6-16-15(17)9-10-18(16)23/h5-8,11-12,18H,3-4,9-10,13,23H2,1-2H3/t18-/m0/s1
InChIKeySLHOZKUDTSYGAN-SFHVURJKSA-N
XLogP4.07
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propane-1-sulfinic acid
CID 174671175
5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 58344618
2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine
CID 126612740
5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 71141972
5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030841
4-(1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-amine
CID 151207873
[2-ethoxy-5-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-methoxy-oxoazanium
CID 123872967
3-(2-ethoxyphenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 75539076
2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91888829
6-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
CID 53065145
5-(3,4-diethoxyphenyl)-3-(1-methyl-2,3-dihydroindol-4-yl)-1,2,4-oxadiazole
CID 59145467
1-amino-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115532970

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine (CID 157162663) is (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine is CCOc1ccc(Cc2nc(-c3cccc4c3CC[C@@H]4N)no2)cc1OCC.
What is the InChIKey of (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is SLHOZKUDTSYGAN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-26-19-11-8-14(12-20(19)27-4-2)13-21-24-22(25-28-21)17-7-5-6-16-15(17)9-10-18(16)23/h5-8,11-12,18H,3-4,9-10,13,23H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine?
(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 379.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 157162663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).