2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C28H37N5O3 — CID 90370355

IUPAC2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)NC(C)C)n2)cc1
InChIInChI=1S/C28H37N5O3/c1-5-24-19-36-16-15-32(24)14-13-21-9-11-22(12-10-21)27-30-28(23-7-6-8-25(17-23)35-4)33(31-27)18-26(34)29-20(2)3/h6-12,17,20,24H,5,13-16,18-19H2,1-4H3,(H,29,34)
InChIKeyJUKOJHDAORHDGX-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.80
Rot. Bonds10

About 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370355) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370355
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)NC(C)C)n2)cc1
InChIInChI=1S/C28H37N5O3/c1-5-24-19-36-16-15-32(24)14-13-21-9-11-22(12-10-21)27-30-28(23-7-6-8-25(17-23)35-4)33(31-27)18-26(34)29-20(2)3/h6-12,17,20,24H,5,13-16,18-19H2,1-4H3,(H,29,34)
InChIKeyJUKOJHDAORHDGX-UHFFFAOYSA-N
XLogP3.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370355) is 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is CCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)NC(C)C)n2)cc1.
What is the InChIKey of 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is JUKOJHDAORHDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-5-24-19-36-16-15-32(24)14-13-21-9-11-22(12-10-21)27-30-28(23-7-6-8-25(17-23)35-4)33(31-27)18-26(34)29-20(2)3/h6-12,17,20,24H,5,13-16,18-19H2,1-4H3,(H,29,34).
What are the key properties of 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 491.64 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).