1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea

C28H41N3O4 — CID 42696198

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 42696198) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 42696198
• Molecular Formula: C28H41N3O4
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.31
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccc(CN(CCN2CCOCC2)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC
• InChI: InChI=1S/C28H41N3O4/c1-20(2)23-8-7-9-24(21(3)4)27(23)29-28(32)31(13-12-30-14-16-35-17-15-30)19-22-10-11-25(33-5)26(18-22)34-6/h7-11,18,20-21H,12-17,19H2,1-6H3,(H,29,32)
• InChIKey: YNBKRXPFTUGQPV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea (CID 42696198) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccc(CN(CCN2CCOCC2)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is YNBKRXPFTUGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-20(2)23-8-7-9-24(21(3)4)27(23)29-28(32)31(13-12-30-14-16-35-17-15-30)19-22-10-11-25(33-5)26(18-22)34-6/h7-11,18,20-21H,12-17,19H2,1-6H3,(H,29,32).

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea?

1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 483.65 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 42696198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).