N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide

C25H31N3O2 — CID 42869000

About N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide (PubChem CID 42869000) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide
• PubChem CID: 42869000
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide
• SMILES: Cc1ccc(CN2CCCN(c3cccc(NC(=O)C4CCCC4)c3)C2=O)cc1C
• InChI: InChI=1S/C25H31N3O2/c1-18-11-12-20(15-19(18)2)17-27-13-6-14-28(25(27)30)23-10-5-9-22(16-23)26-24(29)21-7-3-4-8-21/h5,9-12,15-16,21H,3-4,6-8,13-14,17H2,1-2H3,(H,26,29)
• InChIKey: UCGFZDABKRGQLY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide?

The IUPAC name of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide (CID 42869000) is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide?

The canonical SMILES for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide is Cc1ccc(CN2CCCN(c3cccc(NC(=O)C4CCCC4)c3)C2=O)cc1C.

What is the InChIKey of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide?

The InChIKey is UCGFZDABKRGQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-11-12-20(15-19(18)2)17-27-13-6-14-28(25(27)30)23-10-5-9-22(16-23)26-24(29)21-7-3-4-8-21/h5,9-12,15-16,21H,3-4,6-8,13-14,17H2,1-2H3,(H,26,29).

What are the key properties of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide?

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide has a molecular weight of 405.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 42869000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).