1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea

C22H28N4O2 — CID 46070868

About 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea

1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (PubChem CID 46070868) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• PubChem CID: 46070868
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(N2CCCN(Cc3cc(C)ccc3C)C2=O)c1
• InChI: InChI=1S/C22H28N4O2/c1-4-23-21(27)24-19-7-5-8-20(14-19)26-12-6-11-25(22(26)28)15-18-13-16(2)9-10-17(18)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H2,23,24,27)
• InChIKey: YTQFDIWPKIYWEQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (CID 46070868) is 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(N2CCCN(Cc3cc(C)ccc3C)C2=O)c1.

What is the InChIKey of 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The InChIKey is YTQFDIWPKIYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-23-21(27)24-19-7-5-8-20(14-19)26-12-6-11-25(22(26)28)15-18-13-16(2)9-10-17(18)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H2,23,24,27).

What are the key properties of 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea has a molecular weight of 380.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 46070868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).