[3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone

C27H34N4O5 — CID 148608751

About [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone

[3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 148608751) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
• PubChem CID: 148608751
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
• SMILES: CCCCN(CCO)Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccc(OC)cc4)o3)C2)c(C)c1
• InChI: InChI=1S/C27H34N4O5/c1-4-5-12-30(13-14-32)16-20-6-11-24(19(2)15-20)35-23-17-31(18-23)27(33)26-29-28-25(36-26)21-7-9-22(34-3)10-8-21/h6-11,15,23,32H,4-5,12-14,16-18H2,1-3H3
• InChIKey: NDYHRINHSZCMOE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 101.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?

The IUPAC name of [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone (CID 148608751) is [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone.

What is the SMILES notation for [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?

The canonical SMILES for [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone is CCCCN(CCO)Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccc(OC)cc4)o3)C2)c(C)c1.

What is the InChIKey of [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?

The InChIKey is NDYHRINHSZCMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-4-5-12-30(13-14-32)16-20-6-11-24(19(2)15-20)35-23-17-31(18-23)27(33)26-29-28-25(36-26)21-7-9-22(34-3)10-8-21/h6-11,15,23,32H,4-5,12-14,16-18H2,1-3H3.

What are the key properties of [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone?

[3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 494.59 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 148608751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).