N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline

C27H31N3O2 — CID 155060551

IUPACN-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
SMILESCOc1ccc(C23CCC(CNc4cccc(C=Cc5nc(C)no5)c4)(CC2)CC3)cc1
InChIInChI=1S/C27H31N3O2/c1-20-29-25(32-30-20)11-6-21-4-3-5-23(18-21)28-19-26-12-15-27(16-13-26,17-14-26)22-7-9-24(31-2)10-8-22/h3-11,18,28H,12-17,19H2,1-2H3
InChIKeyISXJWUMLQXPVAL-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.26
Rot. Bonds7

About N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline

N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline (PubChem CID 155060551) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
PubChem CID155060551
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
SMILESCOc1ccc(C23CCC(CNc4cccc(C=Cc5nc(C)no5)c4)(CC2)CC3)cc1
InChIInChI=1S/C27H31N3O2/c1-20-29-25(32-30-20)11-6-21-4-3-5-23(18-21)28-19-26-12-15-27(16-13-26,17-14-26)22-7-9-24(31-2)10-8-22/h3-11,18,28H,12-17,19H2,1-2H3
InChIKeyISXJWUMLQXPVAL-UHFFFAOYSA-N
XLogP6.26
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline with MolForge

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Related Compounds

3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683613
3-[(4-methoxyphenyl)methoxymethyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 51094811
N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
CID 142430349
3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683604
3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 104609642
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
1-[[(6-methoxynaphthalen-2-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242037
3-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 166314334
1-[5-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
N-(3-methoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106417232
3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
CID 154684118

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The IUPAC name of N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline (CID 155060551) is N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline is COc1ccc(C23CCC(CNc4cccc(C=Cc5nc(C)no5)c4)(CC2)CC3)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The InChIKey is ISXJWUMLQXPVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-29-25(32-30-20)11-6-21-4-3-5-23(18-21)28-19-26-12-15-27(16-13-26,17-14-26)22-7-9-24(31-2)10-8-22/h3-11,18,28H,12-17,19H2,1-2H3.
What are the key properties of N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline has a molecular weight of 429.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline is sourced from PubChem (CID 155060551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).