N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline

C20H22N4O2 — CID 110652866

IUPACN-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline
SMILESCOc1cccc(-c2nnc(CNc3ccc(N4CCCC4)cc3)o2)c1
InChIInChI=1S/C20H22N4O2/c1-25-18-6-4-5-15(13-18)20-23-22-19(26-20)14-21-16-7-9-17(10-8-16)24-11-2-3-12-24/h4-10,13,21H,2-3,11-12,14H2,1H3
InChIKeyXKFVTCGZAUBRBX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.96
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline

N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 110652866) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline
PubChem CID110652866
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline
SMILESCOc1cccc(-c2nnc(CNc3ccc(N4CCCC4)cc3)o2)c1
InChIInChI=1S/C20H22N4O2/c1-25-18-6-4-5-15(13-18)20-23-22-19(26-20)14-21-16-7-9-17(10-8-16)24-11-2-3-12-24/h4-10,13,21H,2-3,11-12,14H2,1H3
InChIKeyXKFVTCGZAUBRBX-UHFFFAOYSA-N
XLogP3.96
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652825
5-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391990
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-piperidin-1-ylaniline
CID 110652691
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
2-methoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652841
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
1-[4-(3-methoxyphenyl)phenyl]pyrrolidine
CID 168512705
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 4824709
1-[4-(3-methoxyphenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 31224686
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline (CID 110652866) is N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline is COc1cccc(-c2nnc(CNc3ccc(N4CCCC4)cc3)o2)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is XKFVTCGZAUBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-18-6-4-5-15(13-18)20-23-22-19(26-20)14-21-16-7-9-17(10-8-16)24-11-2-3-12-24/h4-10,13,21H,2-3,11-12,14H2,1H3.
What are the key properties of N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline?
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 350.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 110652866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).