N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C31H36N6O3 — CID 25172462

About N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 25172462) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• PubChem CID: 25172462
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• SMILES: COc1c(CN2CCOCC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
• InChI: InChI=1S/C31H36N6O3/c1-21-8-9-22(16-28(21)37-20-27(34-35-37)23-7-6-10-32-18-23)30(38)33-26-17-25(31(2,3)4)15-24(29(26)39-5)19-36-11-13-40-14-12-36/h6-10,15-18,20H,11-14,19H2,1-5H3,(H,33,38)
• InChIKey: VPOXBDCEUSUNQG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 25172462) is N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CN2CCOCC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The InChIKey is VPOXBDCEUSUNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-21-8-9-22(16-28(21)37-20-27(34-35-37)23-7-6-10-32-18-23)30(38)33-26-17-25(31(2,3)4)15-24(29(26)39-5)19-36-11-13-40-14-12-36/h6-10,15-18,20H,11-14,19H2,1-5H3,(H,33,38).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 540.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 25172462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).