1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea

C27H31N3O2 — CID 70038246

About 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea

1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 70038246) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 70038246
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea
• SMILES: Cc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc2c1CC(CN(C)C)CC2
• InChI: InChI=1S/C27H31N3O2/c1-19-15-23(17-21-10-9-20(16-26(19)21)18-30(2)3)29-27(31)28-22-11-13-25(14-12-22)32-24-7-5-4-6-8-24/h4-8,11-15,17,20H,9-10,16,18H2,1-3H3,(H2,28,29,31)
• InChIKey: LJYXXGQNOOQFDF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea (CID 70038246) is 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc2c1CC(CN(C)C)CC2.

What is the InChIKey of 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea?

The InChIKey is LJYXXGQNOOQFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-15-23(17-21-10-9-20(16-26(19)21)18-30(2)3)29-27(31)28-22-11-13-25(14-12-22)32-24-7-5-4-6-8-24/h4-8,11-15,17,20H,9-10,16,18H2,1-3H3,(H2,28,29,31).

What are the key properties of 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea?

1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 429.56 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(dimethylamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 70038246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).