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

C28H37N5O3 — CID 71555507

IUPAC2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4C(C)COCC4C)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-19(2)29-26(34)16-33-28(24-7-6-8-25(15-24)35-5)30-27(31-33)23-11-9-22(10-12-23)13-14-32-20(3)17-36-18-21(32)4/h6-12,15,19-21H,13-14,16-18H2,1-5H3,(H,29,34)
InChIKeyCRUIRYZTAMAMCP-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.80
Rot. Bonds9

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

2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555507) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555507
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4C(C)COCC4C)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-19(2)29-26(34)16-33-28(24-7-6-8-25(15-24)35-5)30-27(31-33)23-11-9-22(10-12-23)13-14-32-20(3)17-36-18-21(32)4/h6-12,15,19-21H,13-14,16-18H2,1-5H3,(H,29,34)
InChIKeyCRUIRYZTAMAMCP-UHFFFAOYSA-N
XLogP3.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
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-(3,5-dimethylmorpholin-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-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555507) is 2-[3-[4-[2-(3,5-dimethylmorpholin-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-(3,5-dimethylmorpholin-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-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4C(C)COCC4C)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is CRUIRYZTAMAMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(2)29-26(34)16-33-28(24-7-6-8-25(15-24)35-5)30-27(31-33)23-11-9-22(10-12-23)13-14-32-20(3)17-36-18-21(32)4/h6-12,15,19-21H,13-14,16-18H2,1-5H3,(H,29,34).
What are the key properties of 2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(3,5-dimethylmorpholin-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, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).